Graham Richards

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Graham Richards

Residence United Kingdom
Nationality United Kingdom
Fields Chemistry,Computational Chemistry
Institutions Royal Society of Chemistry,Oxford University
Alma mater Oxford University
Known for Council member Royal Society of Chemistry and The Royal Institution. Oxford Molecular Ltd.

Professor William Graham Richards C.B.E., M.A., D.Phil, D.Sc, C.Chem, FRSC was born 1 October 1939 in Hoylake, Cheshire and was Head of Chemistry (1997-2006) at the University of Oxford. He is a Fellow of Brasenose College, Oxford and the author of 300 scientific articles and 18 books.[1] He is a council member of the Royal Society of Chemistry and of The Royal Institution.

Graham Richards was educated at Birkenhead School where he won a scholarship to Brasenose College, Oxford. He applied computational techniques to solving quantum mechanical problems in theoretical chemistry at the Physical and Theoretical Chemistry Laboratory, Oxford and became was one of the pioneers in the field of computer-aided molecular design for industry, particularly in pharmaceuticals.

Graham Richards meets Margaret Thatcher

His work has been recognised by awards including the Mullard Award of The Royal Society, Lord Lloyd of Kilgerran Prize, the Italgas Prize and the 2004 Award of the American Chemical Society for Computers in Chemical and Pharmaceutical Research. He is a council member of the Royal Society of Chemistry and of the Royal Institution.

He was one of the co-founders (with Tony Marchington) of Oxford Molecular Ltd. which was worth £450 million at its peak but which was eventually sold for £70million.[2] He also helped set up Isis Innovation, Oxford's technology transfer company that has brought around 60 spin-out companies into existence, generating tens of millions of pounds of income for the university.[3]

He instigated a screensaver project which exploited idle time on over three million personal computers in over 200 countries to screen 3.5 billion compounds against protein targets.[4] This led to the formation of the spin-out company Inhibox Ltd. where Professor Richards now conducts his research.[5] He donated his shares in the company to a cancer research charity in 2002. [6] He is a non-executive director of IP Group plc.

His first wife, Jessamy, died in 1988. He is now married to Mary E. Phillips, director of research planning at University College London. He has two sons and three stepchildren.


Contents

External Links

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References


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References

Books

1. Ab initio molecular orbital calculations for chemists. Clarendon Press, Oxford, 1970 (with J.A. Horsley)., 2nd Edition 1983 (with D.L. Cooper)

2. Bibliography of ab initio molecular wavefunctions, Clarendon Press, Oxford, 1971 (with T.E.H. Walker and R.K. Hinkley)

3. Supplement 1970-73, Clarendon Press, Oxford, 1974, (with T.E.H. Walker, L. Farnell and P.R. Scott)

4. Supplement 1974-77, Clarendon Press, Oxford, 1978, (with P.R. Scott, E.A. Colbourn and A.F. Marchington)

5. Supplement 1978-80, Clarendon Press, Oxford, 1981, (with P.R. Scott, V. Sackwild and S.A. Robins)

6. Entropy and Energy Levels. Clarendon Press, Oxford, 1974 (with R.P.H. Gasser), Spanish edition 1978

7. Structure and Spectra of Atoms. John Wiley, Chichester, 1976 (with P.R. Scott), Japanese edition 1996

8. Quantum Pharmacology. Butterworth, London, 1977, 2nd Edition 1983; Japanese Edition 1986

9. Spin-orbit coupling in molecules. Oxford University Press, 1981, (with H.P. Trivedi and D.L. Cooper)

10. Structure and Spectra of Molecules. John Wiley, Chichester, 1985 (with P.R. Scott)

11. Oxford Illustrated Encyclopaedia. Vol. I: The Physical World, [editor] Oxford University Press, 1985

12. The Problems of Chemistry. Oxford University Press 1986, French edition 1989, German edition 1990, Spanish edition 1991, Japanese edition 1991

13. Computer-Aided Molecular Design, [editor] IBC London, VCH, New York, 1989

14. Energy Levels of Atoms and Molecules, Oxford University Press, 1994 (with P.R. Scott), Persian edition 2001

15. Computational Chemistry, Oxford University Press, 1995 (with G.H. Grant)

16. An Introduction to Statistical Thermodynamics. World Scientific Publishing Co., 1995 (with R.P.H. Gasser)

17. Spin-Outs: Creating Business from University Intellectual Property,Harriman House 2009

18. 50 Years at Oxford, Authorhouse 2011


Publications

1. Rotational analysis of the A-X system of the chlorine molecule. W.G. Richards and R.F. Barrow. Proc. Chem. Soc. 297 (1962).

2. Potential curve for the ground state of iodine. W.G. Richards and R.F. Barrow. Trans. Faraday Soc. 60, 797 (1964).

3. The calculation of potential curves from spectroscopic data. W.G. Richards and R.F. Barrow. Proc. Phys. Soc. 83, 1045-1049 (1964).

4. Une méthode de détermination de la prédissociation par rotation d’une molécule diatomique. .W.G. Richards. J. Chim. Phys. 63, 1097 (1966)

5. The valence levels of BeO. G. Verhaegen and W.G. Richards. J. Chem. Phys. 45, 1828-1833 (1966).

6. Rotational analysis of bands of the B-X system of Cu2 and of the A-X system of Bi2. N. Åslund, R.F. Barrow, W.G. Richards and D.N. Travis. Ark Fys. 30, 171 (1965).

7. The low-lying energy levels of MgO. W.G. Richards, G. Verhaegen and C.M. Moser. J. Chem. Phys. 45, 3226-3230 (1966).

8. Low-lying valence levels of BN and C2. The ground state of BN. G. Verhaegen, W.G. Richards and C.M. Moser. J. Chem. Phys. 46, 160 (1967).

9. The CS molecule and the structure of thiocarbonyls. W.G. Richards. Trans. Faraday Society 63, 257 (1967).

10. The ground state of the BeS molecule. G. Verhaegen and W.G. Richards. Proc. Phys. Soc. 90, 597 (1967).

11. Long-range interatomic forces from spectroscopic data. M.A. Byrne, W.G. Richards and J.A. Horsley. Mol. Phys. 12, 273 (1967).

12. The nature of the first excited electronic state of BeF. W.G. Richards and T.E.H. Walker. Proc. Phys. Soc. 92, 285 (1967).

13. The ground state and main spectroscopic system of the nitrogen molecule positive ion. G. Verhaegen, W.G. Richards and C.M. Moser. J. Chem. Phys. 47, 2595 (1967).

14. Complete potential curves for excited states of chlorine and bromine. J.A.C. Todd, W.G. Richards and M.A. Byrne. Trans. Faraday Soc. 63, 2081 (1967).

15. Computed electronic energy levels of HF+ and the interpretation of photoelectron spectroscopic data. W.G. Richards and R.C. Wilson. Trans. Faraday Soc. 67, 1279 (1968).

16. The nature of the first excited electronic state in MgF. T.E.H. Walker and W.G. Richards. 1 J. Phys. B. (Proc. Phys. Soc.), 1, 1061-1065 (1968).

17. Ab initio computation of spin orbit coupling constants in diatomic molecules. T.E.H. Walker and W.G. Richards. Phys. Symposium of the Faraday Society No. 2, 64-68 (1968).

18. Calculation of spin-orbit coupling constants in diatomic molecules. T.E.H. Walker and W.G. Richards. Phys. Rev. 177, 100-101 (1969).

19. A flexible system for spectroscopic measurements using a LASER as light source. W.G. Richards, J.A. Hall and A.R. Taylor. J. Sci. Instr. (J. Phys. E) 2, 146 (1969).

20. Les forces interatomiques a grandes distances dans les états excités du radical OH. J.A. Horsley and W.G. Richards. J. Chim. Phys. 66, 41 (1969).

21. The use of Koopmans’ theorem in the interpretation of photoelectron spectra. W.G. Richards. Int. J. Mass Spec. & Ion Physics 2, 419 (1969).

22. Calculation of spin orbit coupling constants in molecules. W.G. Richards. Proceedings of Seminar on Computational Problems in Quantum Chemistry, Strasbourg 1969.

23. The assignment of molecular orbital configurations on the basis of -type doubling. T.E.H. Walker and W.G. Richards.. J. Phys B 3, 271-279 (1970).

24. Molecular spin-orbit coupling constants. The role of core polarisation. T.E.H. Walker and W.G. Richards. J. Chem. Phys. 52, 1311 (1970).

25. Spin-orbit coupling constants from Gaussian wavefunctions. R.K. Hinkley, T.E.H. Walker and W.G. Richards. J. Chem. Phys. 52, 5975 (1970).

26. Ab initio molecular orbital calculations for chemists. W.G. Richards and J.A. Horsley. Clarendon Press, Oxford (1970).

27. Données spectroscopiques relatives au molécules diatomiques. Pergamon Press, Oxford, 1970. (Contributor).

28. A bibliography of ab initio molecular wavefunctions. W.G. Richards, T.E.H. Walker and R.K. Hinkley, Clarendon Press, Oxford (1971).

29. One-centre matrix elements of the spin-other orbits operator in linear molecules: diagonal terms. J.A. Hall, T.E.H. Walker and W.G. Richards. Mol. Phys. 20, 753 (1971).

30. A theoretical calculation of the states of O2+ accessible in the photoelectron spectrum of O2 (1g). J. Raftery and W.G. Richards. Int. J. Mass Spec. and Ion Phys. 6, 269 (1971).

31. Orbital steering and the catalytic power of enzymes. G.N.J. Port and W.G. Richards. Nature 231, 312 (1971).

32. A reanalysis of the A2 +-X2i system of OH. Elaine A. Moore and W.G. Richards. Physica Scripta 3, 223 (1971).

33.  doubling in 2 states of diatomic molecules. R.K. Hinkley, J.A. Hall, T.E.H. Walker and W.G. Richards. J. Phys. B 5, 204-212 (1972).

34. The electronic structure of HF+. J. Raftery and W.G. Richards. J. Phys. B 5, 425 (1972).

35. Conformation of substituted histamines in relation to pharmacological activity. C.R. Gannellin, G.N.J. Port and W.G. Richards. Proceedings of 5th Jerusalem Symposium, 1972.

36. A theoretical study of the spectroscopic states of the CF molecule. J.A. Hall and W.G. Richards. Mol. Phys. 23, 331 (1972).

37. A molecular orbital study of hapten-antibody interactions. R.R.C. New and W.G. Richards.Nature, New Biology 237, 214 (1972).

38. Energy levels in linear molecules: the inapplicability of Hund’s rules. J. Raftery, P.R. Scott and W.G. Richards. J. Phys. B 5, 1293 (1972).

39. Spin-orbit coupling constants from semi-empirical wave functions. R.K. Hinkley, T.E.H. Walker and W.G. Richards. Mol. Phys. 24, 1095 (1972).

40. The variation of  doubling with rotational quantum number BeH and BeD. R.K. Hinkley, T.E.H. Walker and W.G. Richards. J. Phys. B 5, 2016-2024 (1972).

41. On the e.p.r. spectrum of vibrationally excited hydroxyl radicals. R.K. Hinkley, T.E.H. Walker and W.G. Richards. Proc. R. Soc. Lond. A331, 553-560 (1973).

42. Energy levels in linear molecules II. P.R. Scott, J. Raftery and W.G. Richards. J. Phys. B 6, 881 (1973).

43. Ab initio calculations of the electrocyclic transformation of the cyclopropyl radical to the allyl radical. L. Farrell and W.G. Richards. Chem. Comm. 334 (1973).

44. Prediction of a predissociation in the A2+ states of HCl+ and DCl+. J. Raftery and W.G. Richards. J. Phys. B 6, 1301 (1973).

45. Conformation of histamine derivatives. 1. Application of molecular orbital calculations and nuclear magnetic resonance spectroscopy. C.R. Ganellin, E.S. Pepper, G.N.J. Port and W.G. Richards. J. Med. Chem. 16, 610-616 (1973).

46. Conformation of histamine derivatives. 2. Molecular orbital calculations of preferred conformations in relation to dual receptor activity. C.R. Ganellin, G.N.J. Port and W.G.Richards. J. Med. Chem. 16, 616-620 (1973).

47. Calculation of conformational free energy of histamine. L. Farnell, W.G. Richards and C.R. Ganellin. J. Theoret. Biol. 43, 389-392 (1974).

48. On the low-lying electronic states of TiH. P.R. Scott and W.G. Richards. J. Phys. B 7, 500 (1974).

49. Spectroscopic dissociation energies of diatomic alkaline earth oxides. Nola J. Stagg and W.G. Richards. Mol. Phys. 27, 787 (1974).

50. ‘Entropy and Energy Levels’. R.P.H. Gasser and W.G. Richards, Clarendon Press, Oxford, 1974 (Oxford Chemistry Series text). [Book]

51. Bibliography of ab initio molecular wavefunctions, Supplement 1970-73. W.G. Richards, T.E.H. Walker, L. Farnell and P.R. Scott, Clarendon Press, Oxford, 1974 (Oxford Science Research Papers). [Book]

52. On the ligand field effect of the H atom in TiH and VH. P.R. Scott and W.G. Richards. J. Phys. B 7, L347 (1974).

53. The calculation of spectroscopic constants. W.G. Richards, J. Raftery and R.K. Hinkley. Specialist Periodical Report of Chem. Soc. Theoretical Chemistry 1, Quantum Chemistry (1974).

54. On the low-lying electronic states of ScH. P.R. Scott and W.G. Richards. J. Phys. B 7, 1679 (1974 ).

55. A reassignment of the molecular orbital configuration of the electronic states of ScF. P.R. Scott and W.G. Richards. Chem. Phys. Lett. 28, 101 (1974)

56. A theoretical study of the excited states of AlF. S.P. So and W.G. Richards. J. Phys. B 7, 1973 (1974).

57. -type doubling in the CH molecule. R.E. Hammersley and W.G. Richards. Nature 251, 597-598 (1974).

58. Low-lying electronic states of HCN+ and the interpretation of the photoelectron spectrum of HCN. S.P. So and W.G. Richards. J. Chem. Soc. Faraday II 71, 62 (1975).

59. Quantum chemistry in drug research. W.G. Richards and Moira E. Black. Progress in Medicinal Chemistry 11, 67 (1975).

60. -type doubling in the CD molecule. R.E. Hammersley and W.G. Richards. Astrophysical Journal 194, L61 (1974).

61. Low-lying electronic states of the ethynyl free radical. S.P. So and W.G. Richards. J. Chem. Soc. Faraday II 71, 660 (1975).

62. Calculations on unstable conformations of histamine and methyl histamines. W.G. Richards and C.R. Ganellin. Molecular and Quantum Pharmacology (eds. E. Bergmann and B. Pullman: D. Reidel Publishing Co., Dordrecht, Holland), p. 391 (1974).

63. The electronic ground states of alkali monoxides. S.P. So and W.G. Richards. Chem. Phys. Lett. 32, 227 (1975).

64. The ground state geometry of AlCl3. . S.P. So and W.G. Richards. Chem. Phys. Lett. 32, 231 (1975).

65. Barriers to internal rotation in histamine and 4-methyl histamine. W.G. Richards, Jane Hammond and D.G. Aschman. J. Theoret. Biol. 51, 237 (1975).

66. On the variation of the spin-orbit coupline in O2+. J. Raftery and W.G. Richards. J. Chem. Phys. 62, 3184 (1975).

67. Electronic structure of FeH. P.R. Scott and W.G. Richards. J. Chem. Phys. 63, 1690 (1975).

68. Conformational flexibility in physiologically active amines. W.G. Richards, D.G. Aschman and Jane Hammond. J. Theoret. Biol. 52, 223 (1975).

69. Molecule-receptor specificity. W.G. Richards, R. Clarkson and C.R. Ganellin. Phil. Trans. R. Soc. Lond. B 272, 75-85 (1975).

70. Definition of ‘charge on an atom’ and the nature of the inductive effect. Susan M. Dean and W.G. Richards. Nature 256, 473 (1975).

71. -type doubling in the SiH molecule. I.D.L. Wilson and W.G. Richards. Nature 258, 133 (1975).

72. Electronic structure of small molecules. W.G. Richards and T.E.H. Walker. International Review of Science - Physical Chemistry Series 2, Vol. 1, Theoretical Chemistry (eds. Buckingham and Coulson), Butterworths, London (1975).

73. Molecular orbital calculations can supplement experimental data. W.G. Richards. Trends in Biochemical Sciences 1, N131 (1976).

74. Structure and Spectra of Atoms. W.G. Richards and P.R. Scott. John Wiley, Chichester (1976). [Book]

75. ‘Conservatism and science’ in The Conservative Opportunity (eds. Lord Blake and J. Patton), Macmillan, London (1976).

76. Conformation of histamine derivatives. 5. Molecular orbital calculation of the H1-receptor “essential” conformation of histamine. L. Farnell, W.G. Richards and C.R. Ganellin. J. Medicin. Chem. 18, 662-666 (1975).

77. The electronic structure of diatomic transition-metal molecules. P.R. Scott and W.G. Richards. Specialist Periodical Report, Molecular Spectroscopy. Vol. 4, Chemical Society, London (1976).

78. America’s contribution to science. W.G. Richards. New Scientist 72, 642 (1976).

79. Charge distribution of histamine monocation in its “essential” conformation. W.G. Richards and J. Wallis. J. Med. Chem. 19, 1250 (1976).

80. Minicomputers for quantum chemists. W.G. Richards. Nature 266, 18 (1976).

81. Playing with science. W.G. Richards. Sunday Telegraph Magazine, No. 30, p. 7,10 April (1977).

82. Laser dissociation. W.G. Richards. Nature 266, 303 (1977).

83. Dimeric water molecules. W.G. Richards. Nature 409 (1977).

84. A theoretical study of the vibrational structure in the A2A1 - X2B1 transition of PH2.S.P. So and W.G. Richards. Int. J. Quantum Chem. 11, 73 (1977).

85. Theoretical conformational analysis by the positive core potential energy method. A.F. Marchington and W.G. Richards. Chem. Phys. Lett. 48, 149 (1977).

86. Quantum Pharmacology. W.G. Richards. Butterworths, London and Boston (1977). [Book]

87. Calculation of essential drug conformations and electron distributions. W.G. Richards, in ‘Drug Action at the Molecular Level’ (ed. G.C.K. Roberts), Macmillan, London (1977).

88. Ab initio calculation of -type doubling in excited rotational levels of the CH and CD molecules. R.E. Hammersley and W.G. Richards. Astrophys. J. 214, 951 (1977).

89. The distribution of electronic charge in some biologically active amines. W.G. Richards and J. Wallis. Proc. Roy. Soc. Lond. B 199, 291 (1977).

90. Radioastronomical frequency for interstellar NH+. I.D.L. Wilson and W.G. Richards. Nature 271, 137 (1978).

91. First interstellar NO bond. W.G. Richards. Nature 271, 12 (1978).

92. Intermolecular forces. W.G. Richards. Nature 272, 669 (1978).

93. Nuclear antiferromagnetism. W.G. Richards. Nature 272, 751 (1978).

94. Geometries and stabilities of NSF and SNF. S.P. So and W.G. Richards. J. Chem. Soc. Faraday II 74, 1763 (1978).

95. Long-range molecules. W.G. Richards. Nature 276, 758 (1978).

96. Bibliography of ab initio molecular wavefunctions. W.G. Richards, P.R. Scott,E.A. Colbourn and A.F. Marchington. Oxford University Press (1978). [Book]

97. Ab initio molecular orbital study of geometry of the ClF4 radical. S.P. So and W.G. Richards. J. Chem. Soc. Faraday II 75, 55 (1979).

98. Third age of quantum chemistry. W.G. Richards. Nature 278, 507 (1979).

99. -doubling: a triumph for theory. W.G. Richards. Chemistry in Britain 15, 68 (1979).

100. Imidazole geometry and the calculation of tautomer preference for histamine. W.G. Richards, J. Wallis and C.R. Ganellin. Eur. J. Med. Chem. 14, 9 (1979).

101. The accuracy of predicted radioastronomical frequencies and the spectrum of hydroxyl. D.L. Cooper and W.G. Richards. Nature 278, 624 (1979).

102. Physico-chemical properties of histamine. W.G. Richards. Proc. VIth International Symp.on Medicinal Chem. Cotswold Press, Oxford (1979).

103. Ab initio methods and the study of molecular hydration. W.G. Richards, in “Water: A comprehensive treatise” (ed. F. Franks), Plenum, New York (1979).

104. The inductive effect in molecules and ions. A.F. Marchington, S.C.R. Moore and W.G. Richards. J. Am. Chem. Soc. 101, 5529 (1979).

105. New ways of applying pesticides. W.G. Richards. Nature 283, 430 (1980).

106. Ab initio calculation of spin-orbit coupling constants in diatomic molecules. H.P. Trivedi and W.G. Richards. J. Chem. Phys. 72, 3438 (1980).

107. The nature of the A2 state in BeF. S.J. Prosser and W.G. Richards. J. Phys. B 13, 2767 (1980).

108. Spin-doubling in CaH. D.L. Cooper and W.G. Richards. J. Chem. Phys. 73, 991 (1980).

109. Possible new interstellar masers. E. Gold, R.E. Hammersley and W.G. Richards. Proc. R. Soc. Lon. A 373, 269 (1980).

110. Spin-orbit coupling and -doubling in LiO. D.L. Cooper and W.G. Richards. J. Chem. Phys. 73, 3515 (1980).

111. Bibliography of ab initio molecular wave functions. W.G. Richards, P.R. Scott, V. Sackwild and S.A. Robins. Oxford University Press (1981). [Book]

112. Spin-orbit coupling in molecules. W.G. Richards, H.P. Trivedi and D.L. Cooper. Oxford University Press (1981). [Book]

113. Spin splitting in BH+. D.L. Cooper and W.G. Richards. J. Phys. B 14, L127 (1981).

114. Spin-orbit coupling in CCN and CNC. D.L. Cooper and W.G. Richards. J. Phys. B 14, L131 (1981).

115. SiH: -doubling and “core polarization”. D.L. Cooper and W.G. Richards. J. Chem. Phys. 74, 96 (1981).

116. The nature of the A2 state in BeF: -doubling constants. D.L. Cooper, S.J. Prosser and W.G. Richards. J. Phys. B 14, 2545 (1981).

117. Second-order and third-order -doubling constants in SH. K. Checkland, D.L. Cooper and W.G. Richards. J. Phys. B 14, 2545 (1981).

118. Rules for chemical reactions. W.G. Richards. Nature 294, 114 (1981).

119. Nobel prizewinners 1981 - Chemistry. W.G. Richards. Chem. in Britain 17, 552 (1981).

120. Spin-splitting in BH+. D.L. Cooper and W.G. Richards. J. Phys. B 15, 491 (1982).

121. Quantitative frontier orbital theory. Part I. Electrophilic aromatic substitution. R.J. Elliott, V. Sackwild and W.G. Richards. J. Molec. Struct. Theochem. 86, 301 (1982).

122. Ab initio molecular orbital calculations on allylic anion-olefin interactions. J.M. Brown, R.J. Elliott and W.G. Richards. J. Chem. Soc. Perkin II, 485 (1982).

123. The concept of bond-order. R.J. Elliott and W.G. Richards. J. Molec. Struct. Theochem. 87, 211 (1982).

124. The importance of non-equilibrium conformations of pharmacologically active compounds. W.G. Richards. Proceedings of the Symposium on Steric Effects in Biomolecular, Eger 1981. Hungarian Academy of Sciences (1982).

125. Quantitative frontier orbital theory. Part II. A theoretical interpretation of the rules for ring closure. R.J. Elliott and W.G. Richards. J. Molec. Struct. Theochem. 87, 247 (1982).

126. Quantitative frontier orbital theory. Part III. Radical Reactions. R.J. Elliott and W.G. Richards. J. Chem. Soc. Perkin II, 943 (1982).

127. A theoretical investigation of some stereoelectronic effects. R.J. Elliott and W. G. Richards. J. Chem. Soc. Perkin II, 1005 (1982).

128. The spin-orbit interaction in the * n phosphorescence of formaldehyde. D.L. Cooper, N.C.J. Stutchbury and W.G. Richards. J. Chem. Phys. 76, 4671 (1982).

129. Applications of quantum chemistry to pharmacology. W.G. Richards, in “Quantum Theory of Chemical Reactions”, Vol. III (eds. R. Daudel, A. Pullman, L. Salem and A. Veillard), Reidel, Dordrecht, Holland (1982).

130. Computer graphics in drug research. W.G. Richards and V. Sackwild. Chem. in Britain 18, 635-636 (1982).

131. Applications of a new method of conformational analysis. V. Sackwild and W.G. Richards. J. Molec. Struct. Theochem. 89, 269 (1982).

132. Chemistry, computers and commerce. A.F. Marchington, S. Robins and W.G. Richards. Trends in Pharmaceutical Sciences 3, 425 (1982).

133. The concept of bond order. Part II. Mhairi McLuskie, W.G. Richards and R.J. Elliott.J. Molec. Struct. Theochem. 99, 383 (1982).

134. Quantum Pharmacology, 2nd edition. W.G. Richards. Butterworths (1983). [Book]

135. Ab initio molecular orbital calculations for chemists, 2nd edition. W.G. Richards and D.L. Cooper, Oxford University Press (1983). [Book]

136. Computer-aided molecular design. W.G. Richards and L. Mangold. Endeavour, New series, 7, 2-4 (1983).

137. Theoretical study of AlH+: spin splitting, core polarization and interstellar chemistry. D.L. Cooper, J.H. Black, M.A.L. Everard and W.G. Richards. J. Chem. Phys. 78, 1371 (1983).

138. Coulombic interactions. W. Graham Richards and Robert J. Elliott, in “Topics in Molecular Pharmacology”, Vol. 2 (eds. A.S.V. Burgen and G.C.K. Roberts), Elsevier, Amsterdam (1983).

139. Drug conformation: a comparison of X-ray and theoretical results. W.G. Richards, in “X-ray Crystallography and Drug Action” (eds. A.S. Horn and C.J. DeRanta), Oxford University Press (1984).

140. Intermolecular potentials using partial charges in quantum mechanical calculations. A.F. Cuthbertson, C.B. Naylor and W.G. Richards. J. Molec. Struct. Theochem. 106, 287 (1984).

141. Display of quantum mechanical properties on van der Waals surfaces. P. Quarendon, C.B. Naylor and W.G. Richards. J. Molec. Graphics 2, 4 (1984).

142. Graphics programs and publications. W.G. Richards. J. Molec. Graphics 2, 21 (1984).

143. Binding of methotrexate to dihydrofolate reductase by quantum chemical calculation. W.G. Richards and A.F. Cuthbertson. J. Chem. Soc. Chem. Commun. 167 (1984).

144. Theoretical calculations on enzyme- substrate interactions: the binding of n-alkyl boronic acids to a-chymotrypsin A. Sandra A. Lambros, W.G. Richards and A.F. Marchington. J. Molec. Struct. Theochem. 109, 61 (1984).

145. Glycine receptor protein the solution? W.G. Richards. Nature 311, 16 (1984).

146. Quantum pharmacology. W.G. Richards. Endeavour 8, 172 (1984).

147. Structure and spectra of molecules. W.G. Richards and P.R. Scott. John Wiley, Chichester (1985). [Book]

148. Quantum chemistry in molecular design. W.G. Richards, in “Computer-aided molecular design”, Oyez Scientific and Technical Services Ltd., London (1985).

149. The Phoenix Common Room. W.G. Richards. The American Oxonian 72, 101 (1985).

150. The polarization of an enzyme by an inhibitor. The influence of boronic acid on residues in -chymotrypsin A. Ruth E. Holmes, W. Graham Richards and Sandra A. Lambros. J. Molec. Struct. (Theochem) 121, 273 (1985).

151. Ab initio computation of molecular similarity. P.E. Bowen-Jenkins, D.L. Cooper and W.G. Richards. J. Phys. Chem. 89, 2195 (1985).

152. Computer-aided molecular design. W.G. Richards. Computer-Aided Design 17, 215 (1985).

153. The Oxford Illustrated Encyclopaedia. Vol. I: The Physical World. W.G. Richards (scientific editor) (1985).

154. Quantenpharmakologie. W.G. Richards. Die Unschau, 692 (1985).

155. Binding of inhibitors to dihydrofolate reductase by quantum chemical calculation. A.F. Cuthbertson and W.G. Richards. J. Molec. Struct. (Theochem) 124, 167 (1985).

156. Predicted binding energies of dihydrofolate reductase inhibitors. A.F. Cuthbertson and W.G. Richards. J. Chem. Research (S) 354 (1985).

157. The effect of fluorination on the binding energies of drugs. A.F. Cuthbertson and W.G. Richards. J. Molec. Struct. (Theochem) 134, 411 (1986).

158. The Problems of Chemistry. W. Graham Richards. Oxford University Press (1986). [Book]

159. Molecular similarity in terms of valence electron density. Philippa E. Bowen-Jenkins and W. Graham Richards. J. Chem. Soc. Chem. Commun. 133 (1986).

160. Nature unfolds - left, right and rorschach. W. Graham Richards, in “Science and Complexity” (ed. S. Nash), IBM UK, Science Reviews Ltd. (1985).

161. Theoretical binding energies of inhibitors to enzymes. I. Saira Mian and W. Graham Richards. Biochim. Biophys. Acta 870, 177 (1986).

162. Quantum Pharmacology (Japanese edition). W.G. Richards. (1986).

163. QSAR of the binding of dihydropyridine-type calcium antagonists to their receptor on ileal smooth muscle preparation. Massoud Mahmoudian and W. Graham Richards.J. Pharm. Pharmacol. 38, 272 (1986).

164. A conformational distinction between dihydropyridine calcium antagonists. M. Mahmoudian and W.G. Richards. J. Chem. Soc. Chem. Commun. 739 (1986).

165. Kwantum Farmacologie. W.G. Richards. Natuur & Techniek 54, 336 (1986).

166. The geometry of a steroid from quantum mechanical calculation: progesterone. J.M. Adelantado and W.G. Richards. J. Chem. Soc. Perkin II, 1253 (1986).

167. A semi-empirical method for calculating molecular similarity. E.E. Hodgkin and W.G. Richards. J. Chem. Soc. Chem. Commun. 1342-1344 (1986).

168. Conformational transitions in N-linked oligosaccharides. S.W. Homans, R.A. Dwek, J. Boyd, M. Mahmoudian, W.G. Richards and T.W. Rademacher. Biochemistry 25, 6342 (1986).

169. Quantitative measures of similarity between pharmacologically active compounds. P.E. Bowen-Jenkins and W.G. Richards. Int. J. Quantum Chem. 30, 763-768 (1986).

170. Conformational aspects of insect juvenile hormone mimetic compounds. A. Nakayama and W.G. Richards, in “QSAR in Drug Design and Toxicology (eds. D. Hadzi and B. Jerman-Blazic), Elsevier, Amsterdam, pp. 198-200 (1987).

171. Introducing selectivity into dihydrofolate reductase inhibitors. C.A. Reynolds, W.G. Richards and P.J. Goodford. Anti-Cancer Drug Design 1, 291 (1987).

172. Molecular similarity based on electrostatic potential and electric field. E.E. Hodgkin and W.G. Richards. Int. J. Quantum Chem. Quantum Biol. Symp. 14, 105-110 (1987).

173. A quantum chemical study of insect juvenile hormone mimics: the active conformation and electrostatic similarities. A. Nakayama and W.G. Richards. Quant. Struct-Act. Relat. 6, 153 (1987).

174. Quantum chemistry in drug design. W.G. Richards. Pure & Appl. Chem. 60, 277 (1988).

175. Prediction of selective bioreductive anti-tumour anti-folate activity using a modified ab initio method for calculating enzyme-inhibitor interaction energies. C.A. Reynolds, W.G. Richards and P.J. Goodford. J. Chem. Soc. Perkin II 551 (1988).

176. Computed redox potentials and the design of bioreductive agents. C.A. Reynolds, P.M. King and W.G. Richards. Nature 334, 80-82 (1988).

177. Hydrogen-bonded complexes involving benzene as an H acceptor. B.V. Cheney, M.W. Schultz, J. Cheney and W.G. Richards. J. Am. Chem. Soc. 110, 4195 (1988).

178. Calculation of NH . . .  hydrogen bond energies in basic pancreatic trypsin inhibitor. J. Cheney, B.V. Cheney and W.G. Richards. Biochim. Biophys. Acta 954, 137 (1988).

179. Molecular similarity. W.G. Richards and E.E. Hodgkin. Chem. in Britain 24, 1141-1144 (1988).

180. Accurate redox potentials from theoretical calculations: methyl-substituted benzoquinones. C.A. Reynolds, P.M. King and W.G. Richards. J. Chem. Soc. Chem. Commun. 21, 1434-1436 (1988).

181. Computer-aided molecular design. W.G. Richards. Science Progress 72, 481 (1988).

182. One left-handed strand in DNA-oligonucleotide complexes? F. Gago and W.G. Richards. FEBS Letters 242, 270 (1989).

183. The oxidation potential of 1,4 diaminobenzene calculation versus experiment. R.G. Compton, P.M. King, C.A. Reynolds, W.G. Richards and A.M. Waller. J. Electroanal. Chem. 258, 79 (1989).

184. Solvation effects. W.G. Richards, P.M. King and C.A. Reynolds. Protein Engng 2, 319 (1989).

185. The binding of nonintercalative drugs to alternating DNA sequences. F. Gago, C.A. Reynolds and W.G. Richards. Molec. Pharmacol. 35, 232-241 (1989).

186. The binding of benzenesulfonamides to carbonic anhydrase enzyme. A molecular mechanics study and quantitative structure-activity relationships. Maria Cristina Menziani, Pier G. De Benedetti, Federico Gago and W. Graham Richards. J. Med. Chem. 32, 951 (1989).

187. Rational drug design: binding free energy differences of carbonic anhydrase inhibitors. M.C. Menziani, C.A. Reynolds and W.G. Richards. J. Chem. Soc. Chem. Commun. 853 (1989).

188. Relative partition coefficients from partition functions: a theoretical approach to drug transport. J.W. Essex, C.A. Reynolds and W.G. Richards. J. Chem. Soc. Chem. Commun. 1152 (1989).

189. Computer-aided molecular design. W.G. Richards (ed.). IBC, London (1989).

190. Quantum mechanics in molecular design. W.G. Richards in “Computer-aided molecular design” (ed. Richards). IBC, London (1989).

191. Theoretical calculation of tautomer equilibria in solution: 4-(5-)methylimidazole. G.A. Worth, P.M. King and W.G. Richards, Biochim. Biophys. Acta 993, 134 (1989).

192. La Chimie. W.G. Richards. Belin, Paris (1989). [Book]

193. Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: a comparison with ab initio values. G.G. Ferenczy, C.A. Reynolds and W.G. Richards. J. Comp. Chem. 11, 159 (1990).

194. Netropsin binding to poly[d(IC)].poly[IC] and [poly[d(GC)].poly[d(GC)]: a computer simulation. F. Gago and W.G. Richards. Molecular Pharm. 37, 341-346 (1990).

195. The theoretical calculation of basicities: an homologous amine series. P.M. King, C.A. Reynolds and W.G. Richards. J. Mol. Struct (Theochem) 208, 205 (1990)

196. Supercomputers in Drug Design. W.G. Richards, in “Science and Engineering on Supercomputers” (ed. E.J. Pitcher) Proc. Vth International Conference, Computational Mechanics Publications, Southampton and Boston (1990).

197. Chemie - Probleme - Themen Fragen. W.G. Richards. Birkhauser, Basel (1990).[Book]

198. Molecular similarity: the introduction of flexible fitting. C. Burt and W.G. Richards. J. Comp. Aided Mol. Design 4, 23 (1990).

199. Supercomputers in drug design. W.G. Richards, in “Supercomputational Science” (eds.R.G. Evans and S. Wilson), Plenum Press, New York (1990).

200. The application of molecular similarity calculations. C. Burt, W.G. Richards andP. Huxley. J. Comput. Chem. 11, 1139-1146 (1990).

201. Free energy calculations of pharmaceutically important properties. P.M. King, C.A. Reynolds, J.W. Essex, G.A. Worth and W.G. Richards. Mol. Simulation 5, 265 (1990).

202. Histamine tautomerism and its mode of action. G.A. Worth, P.M. King and W.G. Richards. Biochim. Biophys. Acta 1036, 158 (1990).

203. A quantum chemical study of structure-activity relationships of dihydropyridine calcium antagonists. M. Mahmoudian and W.G. Richards. J. Sci. I.R. Iran 1, 261 (1990).

204. Bioreductive anti-cancer drugs. W.G. Richards and C.A. Reynolds, in “Theoretical Biochemistry and Molecular Biophysics” (eds. D.L. Beveridge & R. Lavery), Adenine Press, Schenectady (1990).

205. A prototype bioreductive DNA groove binding ligand. I.S. Haworth, C. Burt, F. Gago, C.A. Reynolds and W.G. Richards. Anti-Cancer Drug Design 6, 59-70 (1991).

206. Supercomputers in drug discovery. W.G. Richards. Supercomputer 8, 25 (1991).

207. A molecular mechanics study of spermine complexation to DNA: a new model for spermine-poly(dG-dC) binding. I.S. Haworth, A. Rodger and W.G. Richards.Proc. Roy. Soc. Lond. B 244, 107-116 (1991).

208. Electron transport in cytochromes P-450 by covalent switching. J.E. Baldwin, G.M. Morris and W.G. Richards. Proc. Roy. Soc. Lond. B 245, 43-51 (1991).

209. Molecular modelling of the sterol C-14 demethylase of Saccharomyces cerevisae. G.M. Morris and W.G. Richards. Biochem. Soc. Trans. 19, 793 (1991).

210. Sequence selective binding to the DNA major groove: tris (1,10 phenanthroline) metal complexes binding to poly(dG-dC) and poly (dA-dT). I.S. Haworth, A.H. Elcock, A. Rodger and W.G. Richards. J. Biomol. Struct. and Dynamics 9, 23-44 (1991).

211. Fast drug-receptor mapping by site-directed distances: A novel method of predicting new pharmacological leads. A.S. Smellie, G.M. Crippen and W.G. Richards. J. Chem. Inf. Comput. Sci. 31, 386 (1991).

212. The study of peptide bond isosteres using molecular similarity. L. Dughan, C. Burt and W.G. Richards. J. Molec. Struct. (Theochem) 235, 481 (1991).

213. Similarity of molecular shape. A.Y. Meyer and W.G. Richards. J. Comput. Aided Mol. Design 5, 427-439 (1991).

214. A binding mode of -[tris(1,10- phenanthroline)ruthenium(II)]2+ exhibiting preference for purine-3’,5’-pyrimidine sites of DNA. I.S. Haworth, A.H. Elcock, A. Rodger, W.G. Richards. J. Biomol. Struct. and Dynamics 9, 553-569 (1991).

215. A theoretical study of the structure of big endothelin. M.C. Menziani, M. Cocchi, P.G. De Benedetti, R.G. Gilbert, W.G. Richards, M. Zamai, V.R. Caiolfa. J. Chim.Phys. 88, 2687 (1991).

216. Modelling cytochrome P-450 lanosterol 14- demethylase using sequence analysis and the tertiary structure of cytochrome P-450cam. G.M. Morris and W.G. Richards in ‘Cytochrome P-450 Biochemistry and Biophysics’, eds. A.I. Archakov and G.I. Bachmanova. Proceedings of 7th International Conference on Biochemistry and Biophysics of Cytochrome P-450, Moscow 1991, INCO-TNC, Moscow (1991).

217. Theoretical calculation of electrode potentials: electron withdrawing compounds. S.G. Lister, C.A. Reynolds and W.G. Richards. Int. J. Quantum. Chem. 41, 293 (1992).

218. A linear molecular similarity index. C.A. Reynolds, C. Burt and W.G. Richards. Quant. Struct. Act. Relat. 11, 34-35 (1992).

219. Theoretical determination of partition coefficients. J.W. Essex, C.A. Reynolds and W.G. Richards. J. Am. Chem. Soc. 114, 3634-3639 (1992).

220. Methods for determining the reliability of semi-empirical electrostatic potentials and potential derived charges. C.A. Reynolds, G.G. Ferenczy and W.G. Richards. J. Molec. Struct. (Theochem) 256, 249 (1992).

221. Utilization of Gaussian functions for the rapid evaluation of molecular similarity. A.C. Good, E.E. Hodgkin and W.G. Richards. J. Chem. Inf. Comput. Sci. 32, 188-191 (1992).

222. Bioreductive anti-cancer drugs. W.G. Richards. Cancer Watch 1, 92 (1992).

223. Free energy calculations in molecular biophysics. C.A. Reynolds, P.M. King and W.G. Richards. Mol. Phys. 76, 251 (1992).

224. Application of neural networks: quantitative structure-activity relationships of the derivatives of 2, 4 diamino (substituted-benzyl) pyrimidines as DHFR inhibitors. Sung-Sau So and W.G. Richards. J. Med. Chem. 35, 3201-3207 (1992).

225. Computer-aided drug discovery. W.G. Richards. Proc. R. Soc. Edinburgh 99B, 105 (1992).

226. A molecular dynamics simulation of a polyamine-induced conformational change of DNA. A possible mechanism for the B to Z transition. I.S. Haworth, A. Rodger and W.G. Richards. J. Biomolec. Struc. Dynam. 10, 195-211 (1992).

227. Computer models of beta-factor XIIa and inhibitor. M.J. Ramos and W.G. Richards. Drug News and Perspectives 5, 325 (1992).

228. Similarity screening of molecular data sets. A.C. Good, E.E. Hodgkin and W.G. Richards. J. Comput. Aided Mol. Design 6, 513 (1992).

229. Atomic charges for variable molecular conformations. C.A. Reynolds, J.W. Essex and W.G. Richards. J. Am. Chem. Soc. 114, 9075 (1992).

230. Errors in free-energy perturbation calculations due to neglecting the conformational variation of atomic charges. C.A. Reynolds, J.W. Essex and W.G. Richards. Chem. Phys. Lett. 199, 257 (1992).

231. Computers in drug design. W.G. Richards. Pure & Appl. Chem. 65, 231 (1993).

232. Rapid evaluation of shape similarity using gaussian functions. A.C. Good and W.G. Richards. J. Chem. Inf. Comput. Sci. 33, 112116 (1993).

233. Structure-activity relationships from molecular similarity matrices. A.C. Good, Sung-Sau So and W.G. Richards. J. Med. Chem. 36, 433 (1993).

234. Computer modelling of enzyme catalysed reaction mechanisms. A.J. Mulholland, G.H. Grant and W.G. Richards. Protein Engng. 6, 133-147 (1993).

235. Secondary structure prediction for modelling by homology. P.E. Boscott, G.J. Barton and W.G. Richards. Protein Engng. 6, 261 (1993).

236. Chiral drug potency: Pfeiffer’s rule and computed chirality coefficients. A. Seri-Levy and W.G. Richards. Tetrahedron Asymmetry 4, 1917-1923 (1993).

237. Pterin 1H-3H tautomerism and its possible relevance to the binding of folate to dihydrofolate reductase. C.H. Schwalbe, D.R. Lowis and W.G. Richards. J. Chem. Soc. Chem. Commun. 1199 (1993).

238. A computer model of the interleukin-4 receptor complex. P. Bamborough, G.H. Grant, C.J.R. Hedgecock, S.P. West and W.G. Richards. PROTEINS, Structure, Function and Genetics 17, 11-19 (1993).

239. Relative hydration free energies of nucleic acid bases. A.H. Elcock and W.G. Richards. J. Am. Chem. Soc. 115, 7930 (1993).

240. Molecular Similarity. W.G. Richards, in ‘Trends in QSAR and Molecular Modelling 92’. Proc. 9th European Symp. on Structure-Activity Relationships: QSAR and Molecular Modelling, ed. C.G. Wermuth, ESCOM, Leiden (1993).

241. Theoretical calculation of a solution phase torsional free energy profile. D.R. Lowis and W.G. Richards. Mol. Simulat. 9, 369 (1993).

242. QSARs from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods. A.C. Good, S.J. Peterson and W.G. Richards. J. Med. Chem. 36, 2929 (1993).

243. How to design really useful molecules. W.G. Richards. Oxford Innovation News 11, 3 (1993).

244. Calculation of the tautomer ratio of histamine in aqueous solution using free energy perturbation methods: an in-depth study. G.A. Worth and W.G. Richards. J. Am. Chem. Soc. 116, 239 (1994).

245. How to design really useful molecules. W.G. Richards. Scrip Magazine, Issue 24, 42 (1994).

246. Theoretical chemistry in drug discovery in ‘The Chemistry of the XXI Century. Molecular Modelling’, ed. M.A.C. Nascimento, World Scientific, Singapore (1994).

247. Molecular similarity, quantitative chirality and QSAR for chiral drugs. A. Seri-Levy, S. West and W.G. Richards. J. Med. Chem. 37, 1727 (1994).

248. Molecular simulation of a hydrated phosopholipid bilayer. J.W. Essex, M.M. Hann and W.G. Richards. Phil. Trans. R. Soc. Lond. B. 344, 239 (1994).

249. Potassium channels: a computer prediction of structure and selectivity. J.C. Bradley and W.G. Richards. Protein Engng. 7, 859 (1994).

250. Molecular modelling: drugs by design. W.G. Richards. Quart. J. Med. 87, 379 (1994).

251. A comparison of semi-empirical and ab initio transition states for HF elimination in unimolecular decompositions. A.J. Mulholland and W.G. Richards. Int. J. Quantum. Chem. 51, 161 (1994).

252. Computer-aided drug design. W.G. Richards. Pure & Appl. Chem. 66, 1589 (1994).

253. Theoretical chemistry in drug discovery. W.G. Richards. Eur. J. Med. Chem. 29, 499 (1994).

254. The interleukin-2 and interleukin-4 receptors studied by molecular modelling. P. Bamborough, C.J.R. Hedgecock and W.G. Richards. Structure 2, 839-851 (1994).

255. Predictive modelling of the 3-D structure of interleukin-13. P. Bamborough, D. Duncan and W.G. Richards. Protein Engng. 7, 1077-1082 (1994).

256. Shape similarity as a single independent variable in QSAR. A. Seri-Levy, R. Salter, S. West and W.G. Richards. Eur. J. Med. Chem. 29, 687-694 (1994).

257. Energy Levels in Atoms and Molecules. W.G. Richards and P.R. Scott. Oxford University Press, Oxford (1994). [Book]

258. Head group and chain behavior in biological membranes: a molecular dynamics computer simulation. A.J. Robinson, W.G. Richards, P.J. Thomas and M.M. Hann. Biophys. J. 67, 2345 (1994).

259. Behavior of cholesterol and its effect on head group and chain conformations in lipid bilayers: a molecular dynamics study. A.J. Robinson, W.G. Richards, P.J. Thomas and M.M. Hann. Biophys. J. 68, 164 (1995).

260. Computational Chemistry. G.H. Grant and W.G. Richards. Oxford University Press, Oxford (1995). [Book]

261. Quantifying chiral discrimination. W.G. Richards. Pharmac. News 2, 24 (1995).

262. Molecular similarity and dissimilarity. W.G. Richards, in ‘Modelling of biomolecular structures and mechanisms’ (ed. A. Pullman), Kluwer Academic Publishers, Netherlands, 1995.

263. Combined quantum and molecular mechanical study of DNA cross-linking by nitrous acid. A.H. Elcock, P.D. Lyne, A.J. Mulholland, A. Nandra and W.G. Richards. J. Am. Chem. Soc. 117, 4706 (1995).

264. Novel nucleotide bases for DNA duplex recognition by triple helix formation. J.H. Rothman and W.G. Richards. J. Chem. Soc. Chem. Commun. 1589 (1995).

265. The potencies of optically active anaesthetics. J.A. Caravella and W.G. Richards. Eur. J. Med. Chem. 30, 727 (1995).

266. An introduction to statistical thermodynamics. R.P.H. Gasser and W.G. Richards. World Scientific, Singapore (1995). [Book]

267. Molecular dynamics of the Ha-ras protein: nucleotide atom-centred charges within the AMBER force field. G.A. Worth, C. Edge and W.G. Richards. J. Molec. Model. 1, 115 (1995).

268. Molecular modeling of the GM-CSF and IL-3 receptor complexes. P.D. Lyne, P. Bamborough, D. Duncan and W.G. Richards. Protein Science 4, 2223-2233 (1995).

269. Insights into chorismate mutase catalysis from a combined QM/MM simulation of an enzyme reaction. P.D. Lyne, A.J. Mulholland and W.G. Richards. J. Am. Chem. Soc. 117, 11345 (1995).

270. Molecular modeling of cytokines and their receptors. P. Bamborough and W.G. Richards. Drug Information Journal 29, 16155 (1995).

271. Models of the ion pore in N-type voltage gated calcium channels. S.W. Doughty, F.E. Blaney and W.G. Richards. J. Physiol. 489, 69 (1995).

272. Computer simulation in drug research. W.G. Richards. ATLA 23, 784 (1995).

273. Models of ion pores in N-type voltage gated calcium channels. S.W. Doughty, F.E. Blaney and W.G. Richards. J. Molec. Graph. 13, 342 (1995).

274. A novel representation of protein structures. T.W. Barlow and W.G. Richards. J. Molec. Graph. 13, 373-376 (1995).

275. The dominant role of shape similarity and dissimilarity in QSAR. W.G. Richards in QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications’, F. Sanz and F. Manaut (eds), Prous Science, pp. 364-373 (1995).

276. Molecules, models and membranes. W.G. Richards. Trp 3, 6, 12 (1996).

277. A partial model of the erythropoietin receptor complex. J.A. Caravella, P.D. Lyne and W.G. Richards. PROTEINS: Struct. Funct. and Genetics 24, 394-401 (1996).

278. Molecules in flatland. T.W. Barlow and W.G. Richards. Abst. of Papers of Am. Chem. Soc. 211, 10 (1996)

279. Mechanism of action of antifreeze polypeptide HPLC6 in solution: analysis of solvent behavior by molecular dynamics. C.A. Brooke-Taylor, G.H. Grant, A.H. Elcock and W.G. Richards. Chem. Phys. 204, 251 (1996).

280. Theoretical calculation of partition coefficients. W.G. Richards, in ‘Lipophilicity in drug action and toxicology’, eds. V. Pliska, B. Testa and H. van der Waterbeemd, VCH Publishers Inc., New York (1996).

281. Molecular parameterisation and the theoretical calculation of electrostatic potentials. D.R. Lowis and W.G. Richards. J. Molec. Model. 2, 136 (1996).

282. Prediction of the three-dimensional structure of human interleukin-7 by homology modelling. R.T. Kroemer, S.W. Doughty, A.J. Robinson and W.G. Richards. Protein Engng. 9, 493 (1996).

283. Helical cytokines and signal transduction: a computational approach. R.T. Kroemer and W.G. Richards. Chem. Design & Automation News 11, 1-12 (1996).

284. Studies on the reaction mechanism of citrate synthase. A.J. Mulholland and W.G. Richards. FASEB Journal 10, No 6, 3 (1996).

285. Theoretical studies of the intercalation of 9-hydroxyellipticine in DNA. A.H. Elcock, A. Rodger and W.G. Richards. Biopolymers 39, 309 (1996).

286. Molecular dynamics simulations of novel Hoogsteen-like bases that recognise the T-A base pair by DNA triplex formation. J.H. Rothman and W.G. Richards. Molec. Simulation 18, 13-42 (1996).

287. Novel Hoogsteen-like bases for recognition of the C-G base pair by DNA triplex formation. J.H. Rothman and W.G. Richards. J. Molec. Modelling 2, 456-466 (1996).

288. Novel Hoogsteen-like bases for configurational recognition of the T-A base pair by DNA triplex formation. J.H. Rothman and W.G. Richards. Biopolymers 39, 795 (1996).

289. Homology modeling study of the human interleukin-7 receptor complex. R.T. Kroemer and W.G. Richards. Protein Engng. 9, 1135-1142 (1996).

290. A one-dimensional representation of protein structure. T.W. Barlow and W.G. Richards. J. Molec. Graph. 14, 232-234 (1996).

291. Acetyl-CoA enolization in citrate synthase: a quantum mechanical/molecular mechanical (QM/MM) study. A.J. Mulholland and W.G. Richards. PROTEINS: Struct. Funct. and Genetics 27, 9-25 (1997).

292. Reduced dimensional representations of molecules and molecular similarity. W.G. Richards and D.D. Robinson. Abs. of Papers of the Am. Chem. Soc. 213, 14 (1997).

293. Differential inhibition of Candida albicans CYP51 with azole antifungal stereoisomers.D.C. Lamb, D.E. Kelly, B.C. Baldwin, F. Gozzo, P. Boscott, W.G. Richards, S.L. Kelly. FEBS Microbiol. Lett. 149, 25 (1997).

294. Alignment of molecules by the Monte Carlo optimization of molecular similarity indices. M.F. Parretti, R.T. Kroemer, J.H. Rothman, W.G. Richards. J. Comp. Chem. 18, 1344-1353 (1997).

295. Reduced dimensional representations of molecular structure. D.D. Robinson, T.W. Barlow, W.G. Richards. J. Chem. Inf. Comput. Sci. 37, 939-942 (1997).

296. The utilization of reduced dimensional representations of molecular structure for rapid molecular similarity calculations. D.D. Robinson, T.W. Barlow, W.G. Richards. J. Chem. Inf. Comput. Sci. 37, 943-950 (1997).

297. Reduced molecular representations and their role in protein structure prediction. T.W. Barlow, W.G. Richards. J. Molec. Struct. (Theochem) 398, 483-487 (1997).

298. Simulazione al computer nella ricerca farmacologica. W.G. Richards, in ‘Oltre le Due Culture’, M. Talamo (ed), Rubbettino (1997).

299. First Molecular Graphics and Modelling Society Electronic Conference. B.J. Hardy, S.W. Doughty, M.F. Parretti, W.G. Richards, J. Tennison. J. Molec. Graph. & Modelling 15, 141 (1997).

300. A structural model of the human thrombopoietin complex. C.M. Deane, R.T. Kroemer, W.G. Richards. J. Molec. Graph. & Modelling 15, 170-178 (1997).

301. Use of reduced representations of proteins and small molecules. W.G. Richards and D.D. Robinson, in ‘Rational Molecular Design in Drug Research’, T. Liljefors, F.S. Jørgensen, P. Krogsgaard-Larsen (eds.), Alfred Benzon Symposium, 42, Copenhagen (1998).

302. Comparison of the 3D models of four different human IL-7 isoforms with human and murine IL-7. R.T. Kroemer, R. Kröncke, J. Gerdes, W.G. Richards. Protein Engng. 11, 31-40 (1998).

303. A molecular mechanism for toxin block in N-type calcium channels. S.W. Doughty, F.E. Blaney, B.S, Orlek and W.G. Richards. Protein Engng. 11, 95-99 (1998).

304. Prediction of the binding mode of N2-phenylguanine derivative inhibitors to herpes simplex virus type 1 thymidine kinase. A.C. Gaudio, Y. Takahata and W.G. Richards. J. Comput. Aided Mol. Design 12, 15 (1998).

305. A model of the condensation step in the citrate synthase reaction. A.J. Mulholland and W.G. Richards. J. Molec. Struct. (Theochem) 427, 175-184 (1998).

306. Calculations on the substrates of citrate synthase. I. Oxaloacetate. A.J. Mulholland and W.G. Richards. J. Molec. Struct. (Theochem) 429, 13-21 (1998).

307. Modeling enzyme reaction intermediates and transition states: citrate synthase. A.J. Mulholland and W.G. Richards. J. Phys. Chem. B. 102, 6635-6646 (1998).

308. Explicit calculation of 3D molecular similarity. A.C. Good and W.G. Richards. Perspectives in Drug Discovery and Design, 9-11, 321 (1998).

309. The use of molecular similarity indices in the determination of a bioactive conformation.A. Castro and W.G. Richards. Eur. J. Med. Chem. 33, 617-623 (1998).

310. New aspects of molecular similarity. W.G. Richards. Actualités de Chimie Thérapeutique, 24, 17-22 (1998).

311. Pattern recognition techniques in molecular similarity. W.G. Richards and D.D. Robinson in: ‘Advances in Molecular Similarity’, Vol. 2 (eds. R. Carbó-Dorca, P.G. Mezey), JAI Press Inc., London (1998).

312. Macromolecular modelling on the Cray T3D. M.D. Cooper, J.M. Goodfellow, I.H. Hillier, C.A. Reynolds, W.G. Richards, M.A. Robb, P. Sherwood and I.H. Williams, in: ‘High Performance Computing’ (eds. R.J. Allan, M.F. Guest, A. Simpson, D.S. Henty, R.A. Nicole), Kluwer Academic/Plenum Publishers, New York (1999).

313. Self-organizing molecular field analysis (SOMFA): a tool for structure-activity studies. D.D. Robinson, P.J. Winn, P.D. Lyne and W.G. Richards. J. Med. Chem. 42, 573-583 (1999).

314. Molecular similarity. W.G. Richards and D.D. Robinson, in: ‘Rational Drug Design’ (eds. D.G. Truhlar, W.J. Howe, A.J. Hopfinger, J. Blaney, R.A. Dammkoehler), Springer-Verlag, New York (1999).

315. The design of novel acetylcholinesterase inhibitors using the multiple copy simultaneous search method. A. Castro, W.G. Richards and P.D. Lyne. Med. Chem. Res. 9, 98-107 (1999).

316. Modeling the citrate synthase reaction: QM/MM and small model calculations.A.J. Mulholland and W.G. Richards, in: ‘Transition State Modeling for Catalysis’ (eds. D.G. Truhlar, K. Morokuma), American Chemical Society, Washington, DC (1999).

317. Alignment of 3D-structures by the method of 2D-projections. D.D. Robinson, P.D. Lyne and W.G. Richards. J. Chem. Inf. Comput. Sci. 39, 594-600 (1999).

318. Modelling the catalytic reaction in human aldose reductase. P. Varnai, W.G. Richards and P.D. Lyne. PROTEINS: Struct. Funct. and Genetics 37, 218-227 (1999).

319. Molecular structure, gas-phase acidity and basicity of N-hydroxyurea. M. Remko, P.D. Lyne and W.G. Richards. Phys. Chem. Chem. Phys. 1, 5353-5357 (1999).

320. Partial molecular alignment via local structure analysis. D.D. Robinson, P.D. Lyne and W.G. Richards. J. Chem. Inf. Comput. Sci. 40, 503-512 (2000).

321. Reflections at 60. W.G. Richards. Internet J. of Chem. 3 (2000).

322. Molecular structure and gas-phase reactivity of zileuton and its N-dehydroxylated metabolite: two-layered ONIOM calculations. M. Remko, P.D. Lyne and W.G. Richards. Phys. Chem. Chem. Phys. 2, 2511-2514 (2000).

323. QSAR and molecular graphics analysis of N2-phenylguanines as inhibitors of herpes simplex virus thymidine kinases. A. Coser Gaudio, W.G. Richards and Y. Takahata. J. Mol. Graphics Mod. 18. 33-41 (2000).

324. Ab initio and DFT study of molecular structure and tautomerism of 2-amino-2-imidazoline, 2-amino-2-oxazoline and 2-amino-2-thiazoline. M. Remko, O.A.Walsh and W.G. Richards. Chem. Phys. Lett. 336, 156-162 (2001).

325. Similarity calculations using two-dimensional molecular representations. B.C.P. Allen, G.H. Grant and W.G. Richards. J. Chem. Inf. Comput. Sci. 41, 330-337 (2001).

326. Molecular structure and gas-phase reactivity of clonidine and rilmenidine: two-layered ONIOM calculations. M. Remko, O.A. Walsh and W.G. Richards. Phys. Chem. Chem. Phys. 3, 901-907 (2001).

327. Quantum mechanical/molecular mechanical study of three stationary points along the deacylation step of the catalytic mechanism of elastase. M. Topf, P. Varnai and W.G. Richards. Theor. Chem. Acc. 106: 146-151 (2001).

328. Theoretical study of molecular structure, tautomerism, and geometrical isomerism of moxonidine: two layered ONIOM calculations. M. Remko, O.A. Walsh and W.G. Richards. J. Phys. Chem. A 105: 6926-6931 (2001).

329. A density functional study of the interconversion of carbonyls and alcohols in solution: comparison of reaction mechanisms involving NADPH, histidine, and tyrosine. P. Varnai and W.G. Richards. Int. J. Quantum Chem. 84: 276-281 (2001).

330. Screensaver screening. W.G. Richards. Leader for Chemist 10: 4-8 (2001).

331. Self-Organizing Molecular Field Analysis (SOMFA): A Tool for Structure-Activity Studies. P.J. Winn, D.D. Robinson and W.G. Richards, in: Fundamentals of Molecular Similarity, ed. Carbó-Dorca et al. Kluwer Academia/Plenum Publishers, New York, pp. 321-332 (2001).

332. Pinpointing anthrax-toxin inhibitors. M. Glick, G.H. Grant and W.G. Richards. Nature Biotechnology 20: 118-119 (2002).

333. Identification of ligand binding sites on proteins using a multi-scale approach. M. Glick, D.D. Robinson, G.H. Grant and W.G. Richards. J. Am. Chem. Soc. 124: 2337-2344 (2002).

334. Molecular dynamics simulations of the acyl-enzyme and the tetrahedral intermediate in the deacylation step of serine proteases. M. Topf, P. Varnai, C.J. Schofield and W.G. Richards. PROTEINS: Struct. Funct. and Genetics 47: 357-369 (2002).

335. The potential of Internet computing for drug discovery. E.K. Davies and W.G. Richards. Drug Discovery Today 7(11): S99-S103 (2002).

336. Applications of pattern recognition in drug discovery. W.G. Richards. Chem. Res. Chinese U. 18 (2): 107-108 (2002).

337. Virtual screening using GRID computing: the screensaver project. W.G. Richards. Nature Reviews Drug Discovery 1, 551-555 (2002).

338. Novel CD8(+) T cell antagonists based on beta(2)-microglobulin. M. Glick, D.A. Price, A.L. Vuidepot, T.B. Andersen, S.L. Hutchinson, B. Laugel, A.K. Sewell, J.M. Boulter, P.R. Dunbar, V. Cerundolo, A. Oxenius, J.I. Bell, W.G. Richards and B.K. Jakobsen. J. Biol. Chem. 277: 20840-20846 (2002).

339. Docking of flexible molecules using multiscale ligand representations. M. Glick, G.H. Grant and W.G. Richards. J. Med. Chem. 45, 4639-4646 (2002).

340. Pattern recognition and massively distributed computing. E.K. Davies, M. Glick, K.N. Harrison and W.G. Richards. J. Comput. Chem. 23: 1544-1550 (2002).

341. Ab initio QM/MM dynamics simulation of the tetrahedral intermediate of serine proteases: insights into the active site hydrogen-bonding network. M. Topf, P. Varnai and W.G. Richards. J. Am. Chem. Soc. 124: 14780-14788 (2002).

342. Pattern recognition and distributed computing in drug design. W.G. Richards in: Molecular Informatics: Confronting Complexity, Proceedings of the International Beilstein Workshop, ed. M.G. Hicks & C. Kettner. Logos-Verlag, Berlin, pp. 49-57 (2002).

343. Calculation of protein domain structure using two-dimensional representations. B.C.P. Allen, G.H. Grant and W.G. Richards. J. Chem. Inf. Comput. Sci. 43, 134-143 (2003).

344. Pattern recognition and grid computing in drug discovery. W.G. Richards. Brit. J. Cancer 88, S1-S1 Suppl. (2003).

345. Combating bioterrorism with personal computers. W.G. Richards, G.H. Grant and K.N. Harrison. J. Mol. Graphics Mod. 22, 473-478 (2004).

346. Evaluation of structural similarity based on reduced dimensionally representations of protein structure. B. Albrecht, G.H. Grant and W.G. Richards. Prot. Engin. Design & Selection 17, 425-432 (2004).

347. Patent: Method for binding site identification using a multi-scale approach. Patent No: 03700921.4-2201-GB0300241. (30 August 2004).

348. Theoretical studies on the deacylation step of serine protease catalysis in the gas phase, in solution, and in elastase. M. Topf and W.G. Richards. J. Am. Chem. Soc. 126, 14631-14641 (2004).

349. From diatomics to drugs and distributions. W.G. Richards. J. Med. Chem. 48, 337-344 (2005).

350. Diketoacid HIV-1 integrase inhibitors: an ab initio study. M.L. Huang, W.G. Richards and G.H. Grant. J. Phys. Chem. A 109 (23), 5198-5202 (2005).

351. Identification of potential uPA inhibitors through the Screensaver-Lifesaver Project. V. Gokhale, H.Y. Han, W.G. Richards, D.D. Von Hoff and L.H. Hurley. Clinical Cancer Res. 11(24): 9069S-9069S Part 2 Suppl. S. (2005).

352. A computer-aided drug discovery system for chemistry teaching. R. Gledhill, S. Kent, B. Hudson, W.G. Richards, J.W. Essex and J.G. Frey. J. Chem. Inf. & Mod. 46 (3), 960-970 (2006).

353. Ultrafast shape recognition for similarity search in molecular databases. P.J. Ballester and W.G. Richards. Proc. R. Soc. A. 1-15 (2007)

354. From diatomics to drugs and dividends. W.G. Richards. J. Mol. Graphics Mod. 26, 596-601 (2007).

355. Ultrafast shape recognition to search compound databases for similar molecular shapes. P. Ballester and W.G. Richards.J. Comp. Chem. 28, 1711-1723 (2007)

356. Classification of proteins based on similarity of two-dimensional protein maps. B. Albrecht, G.H. Grant, C. Sisu and W.G. Richards. Biophys. Chem. 138, 11–22 (2008).

357. Dynamics of conserved waters in human Hsp90: implications for drug design. A. Yan, G.H. Grant and W.G.Richards. J. R. Soc. Interface 5, S199–S205 (2008).

358. Ultrafast shape recognition: evaluating a new ligand-based virtual screening technology, P. Ballester, P.W. Finn and W.G. Richards. J. Mol. Graphics Mod. 27, 836-845 (2009).

359. Spin-out businesses built on chemistry. W.G. Richards. Chemistry World 6, 52-53 (2009).

360. Accurate calculations in drug discovery research: the biological roles of magnesium and calcium ions. W.G. Richards. Mol. Physics. 107, 819-822 (2009).

361. Molecular similarity including chirality. M.S.Armstrong, G.M.Morris, P.W.Finn, R. Sharma and W.G.Richards. J.Mol. Graphics Mod. 28, 368-370 (2009).

362. Prospective virtual screening with ultrafast shape recognition: the identification of novel inhibitors of arylamine N-acetyltransferases. P.J.Ballester, I. Westwood, N.Laurieri. E.Sim and W.G.Richards. J.R. Soc. Interface, 7, 335-342 (2010).

363. Electroshape: fast molecular similarity calculations incorporating shape, chirality and electrostatics. M.S.Armstrong, G.M.Morris, P.W.Finn, R.Sharma, L.Moretti, R.I.Cooper and W.G.Richards. J. Comput. Aided. Mol. Des 24,789-801 (2010).



Wiki letter w.svg This article uses material from the Wikipedia article Graham Richards, which is released under the Creative Commons Attribution-Share-Alike License 3.0

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