Toward more accurate model intermolecular potentials for organic molecules

Reviews in Computational Chemistry

Volumn 14, Issue , 2000, Pages 225-289

  Price, Sarah L ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034407187     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (183)

1. T. P. Lybrand, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 295-320. Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Perturbation Methods.
2. L. M. Balbes, S. W. Mascarella, and D. B. Boyd, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 337-379. A Perspective of Modern Methods in Computer-Aided Drug Design.
3. E. Ösawa and K. B. Lipkowitz, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 6, pp. 355-381. Published Force Field Parameters. See also: M. Jalaie and K. B. Lipkowitz, this volume.
4. I. Pettersson and T. Liljefors, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1996, Vol. 9, pp. 167-189. Molecular Mechanics Calculated Conformational Energies of Organic Molecules: A Comparison of Force Fields.
5. G. C. Maitland, M. Rigby, E. B. Smith, and W. A. Wakeham, Intermolecular Forces. Their Origin and Determination, Clarendon Press, Oxford, 1981.
6. A. J. Stone, The Theory of Intermolecular Forces, Clarendon Press, Oxford, 1996.
7. D. M. Brink and G. R. Satchler, Angular Momentum, Clarendon Press, Oxford, 1967.
8. A. J. Stone and R. J. A. Tough, Chem. Phys. Lett., 110, 123 (1984). Spherical Tensor Theory of Long-Range Intermolecular Forces.
9. A. J. Stone, in The Molecular Physics of Liquid Crystals, G. R. Luckhurst and G. W. Gray, Eds., Academic Press, London, 1979, pp. 31-50. Intermolecular Forces.
10. I. Nobeli, S. L. Price, and R. J. Wheatley, Mol. Phys., 95, 525 (1998). Use of Molecular Overlap to Predict Intermolecular Repulsion in N ⋯ H-O Hydrogen Bonds.
11. A. D. Buckingham, Adv. Chem. Phys., 12, 107 (1967). Permanent and Induced Multipole Moments and Long-Range Intermolecular Forces.
12. A. Kumar and W. J. Meath, Mol. Phys., 75, 311 (1992). Dipole Oscillator Strength Properties and Dispersion Energies for Acetylene and Benzene.
13. K. S. Pitzer, Adv. Chem. Phys., 11, 59 (1959). Inter- and Intramolecular Forces and Molecular Polarizabilities.
14. P. M. Axilrod and E. Teller, J. Chem. Phys., 11, 299 (1943). Interaction of the van der Waals Type Between Three Atoms.
15. A. S. Davydov, Theory of Molecular Excitons, McGraw-Hill, New York, 1962.
16. A. J. Stone, Chem. Phys. Lett., 211, 101 (1993). Computation of Charge-Transfer Energies by Perturbation Theory.
17. K. Morokuma and K. Kitaura, in Chemical Applications of Atomic and Electrostatic Potentials, P. Politzer and D. G. Truhlar, Eds., Plenum Press, London, New York, 1981, pp. 215-242. Energy Decomposition Analysis of Molecular Interactions.
18. F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev., 94, 1873 (1994). State-of-the-Art in Counterpoise Theory.
19. N. R. Kestner and J. E. Combariza, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 13, p. 99-132. Basis Set Superposition Errors: Theory and Practice.
20. R. J. Wheatley and W. J. Meath, Mol. Phys., 80, 25 (1993). Dispersion Energy Damping Functions, and Their Relative Scale with Interatomic Separation, for (H, He, Li)-(H, He, Li) Interactions.
21. M. S. H. Ling and M. Rigby, Mol. Phys., 51, 855 (1984). Towards an Intermolecular Potential for Nitrogen.
22. J. P. Bowen and N. L. Allinger, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 81-97. Molecular Mechanics: The Art and Science of Parameterization.
23. U. Dinur and A. T. Hagler, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 99-164. New Approaches to Empirical Force Fields.
24. A. K. Dham and W. J. Meath, Mol. Phys., 88, 339 (1996). Multi-Property Predictions from Recent He-CO Potential-Energy Surfaces and Related Comments on the Nature of Heteronuclear Rare Gas Interactions.
25. A. J. Stone and C. S. Tong, J. Comput. Chem., 15, 1377 (1994). Anisotropy of Atom-Atom Repulsions.
26. A. J. Pertsin and A. I. Kitaigorodsky, The Atom-Atom Potential Method: Applications to Organic Molecular Solids, Springer-Verlag, Berlin, 1987.
27. n United Atoms of GROMOS96 Force Field.
28. A. T. Hagler, E. Huler, and S. Lifson, J. Am. Chem. Soc., 96, 5319 (1974). Energy Functions for Peptides and Proteins. I. Derivation of a Consistent Force-Field Including the Hydrogen Bond from Amide Crystals.
29. D. E. Williams and S. R. Cox, Acta Crystallogr. B, 40, 404 (1984). Nonbonded Potentials for Azahydrocarbons: The Importance of the Coulombic Interaction.
30. S. R. Cox, L. Y. Hsu, and D. E. Williams, Acta Crystallogr. A, 37, 293 (1981). Nonbonded Potential Function Models for Crystalline Oxohydrocarbons.
31. L.-Y. Hsu and D. E. Williams, Acta Crystallogr. A, 36, 277 (1980). Intermodular Potential Function Models for Crystalline Perchlorohydrocarbons.
32. D. E. Williams and D. J. Houpt, Acta Crystallogr. B, 42, 286 (1986). Fluorine Nonbonded Potential Parameters Derived from Crystalline Perfluorocarbons.
33. D. E. Williams, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 219-271. Net Atomic Charge and Multipole Models for the Ab Initio Molecular Electric Potential.
34. G. Filippini and A. Gavezzotti, Acta Crystallogr. B, 49, 868 (1993). Empirical Intermolecular Potentials for Organic-Crystals: The "6-Exp" Approximation Revisited.
35. A. Gavezzotti and G. Filippini, J. Phys. Chem., 98, 4831 (1994). Geometry of the Intermolecular X-H ⋯ Y (X, Y = N, O) Hydrogen-Bond and the Calibration of Empirical Hydrogen-Bond Potentials.
36. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc., 117, 5179 (1995). A Second Generation Force-Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules.
37. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta Jr., and P. Weiner, J. Am. Chem. Soc., 106, 765 (1984). A New Force Field for Molecular Mechanical Simulation of Nucleic Acids and Proteins.
38. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem., 4, 187 (1983). CHARMM: A Program for Macromolecular Energy, Minimization and Dynamics Calculations.
39. J. G. C. M. van Duijneveldt-van de Rijdt and F. B. van Duijneveldt, in Theoretical Treatments of Hydrogen Bonding, D. Hadzi, Ed., Wiley, Chichester, 1997, pp. 13-47. Ab Initio Methods Applied to Hydrogen-Bonded Systems.
40. S. Scheiner, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 165-218. Calculating the Properties of Hydrogen Bonds by Ab Initio Methods.
41. D. Feller and E. R. Davidson, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 1-43. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions.
42. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, K. B. Lipowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 65-169. Applications of Post-Hartree-Fock Methods: A Tutorial.
43. D. K. W. Mok, N. C. Handy, and R. D. Amos, Mol. Phys., 92, 667 (1997). A Density Functional Water Dimer Potential Surface.
44. I. C. Hayes and A. J. Stone, Mol. Phys., 53, 83 (1984). An Intermolecular Perturbation Theory for the Region of Moderate Overlap.
45. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev., 94, 1887 (1994). Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes.
46. A. D. Buckingham, P. W. Fowler, and A. J. Stone, Int. Rev. Phys. Chem., 5, 107 (1986). Electrostatic Predictions of Shapes and Properties of van der Waals Molecules.
47. A. C. Legon and D. J. Millen, Acc. Chem. Res., 20, 39 (1987). Directional Character, Strength, and Nature of the Hydrogen Bond in Gas Phase Dimers.
48. G. J. B. Hurst, P. W. Fowler, A. J. Stone, and A. D. Buckingham, Int. J. Quantum Chem., 29, 1223 (1986). Intermolecular Forces in van der Waals Dimers.
49. K. R. Leopold, G. T. Fraser, S. E. Novick, and W. Klemperer, Chem. Rev., 94, 1807 (1994). Current Themes in Microwave and Infrared-Spectroscopy of Weakly-Bound Complexes.
50. S. L. Price and A. J. Stone, J. Chem. Phys., 86, 2859 (1987). The Electrostatic Interactions in van der Waals Complexes Involving Aromatic Molecules.
51. C. A. Haynam, D. V. Brumbaugh, and D. H. Levy, J. Chem. Phys., 79, 1581 (1983). Dimers in Jet-Cooled s-Tetrazine Vapor: Structure and Electronic Spectra.
52. G. R. Desiraju, Angew. Chem., Int. Ed. Eng., 34, 2311 (1995). Supramolecular Synthons in Crystal Engineering - A New Organic Synthesis.
53. C. B. Aakeroy, Acta Crystallogr. B, 53, 569 (1997). Crystal Engineering: Strategies and Architectures.
54. F. H. Allen, J. E. Davies, J. J. Galloy, O. Johnson, O. Kennard, C. F. Macrae, E. M. Mitchell, G. F. Mitchell, J. M. Smith, and D. G. Watson, J. Chem. Info. Comput. Sci., 31, 187 (1991). The Development of Version 3 and Version 4 of the Cambridge Structural Database System.
55. F. C. Bernstein, T. F. Koetzle, G. J. B. Williams, E. F. Meyer, M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, and M. Tasumi, J. Mol. Biol., 112, 535 (1972). The Protein Databank.
56. I. J. Bruno, J. C. Cole, J. P. M. Lommerse, R. S. Rowland, R. Taylor, and M. L. Verdonk, J. Comput.-Aided Mol. Des., 11, 525 (1997). IsoStar: A Library of Information About Non-bonded Interactions.
57. J. Singh and J. M. Thornton, Atlas of Protein Side-Chain Interactions, IRL Press, Oxford, 1992.
58. See also: R.A. Laskowski, J. Singh, and J. M. Thornton, http://biochem.ucl.ac.uk/bsm/ sidechains.
59. R. Taylor, O. Kennard, and W. Versichel, J. Am. Chem. Soc., 105, 5761 (1983). Geometry of the N-H ⋯ O=C Hydrogen-Bond. 1. Lone-Pair Directionality.
60. J. D. Dunitz and R. Taylor, Chem. Euro. J., 3, 89 (1997). Organic Fluorine Hardly Ever Accepts Hydrogen Bonds.
61. D. W. M. Hofmann and T. Lengauer, J. Mol. Model., 4, 132 (1998). Crystal Structure Prediction Based on Statistical Potentials.
62. J. B. O. Mitchell, C. L. Nandi, J. M. Thornton, S. L. Price, J. Singh, and M. Snarey, J. Chem. Soc., Faraday Trans., 89, 2619 (1993). A Comparison of Three Theoretical Approaches to the Study of Side-Chain Interactions in Proteins.
63. C. A. Hunter, J. Singh, and J. M. Thornton, J. Mol. Biol., 218, 837 (1991). π-π Interactions: The Geometry and Energetics of Phenylalanine-Phenylalanine Interactions in Proteins.
64. J. P. M. Lommerse, A. J. Stone, R. Taylor, and F. H. Allen, J. Am. Chem. Soc., 118, 3108 (1996). The Nature and Geometry of Intermolecular Interactions Between Halogens and Oxygen or Nitrogen.
65. J. P. M. Lommerse, S. L. Price, and R. Taylor, J. Comput. Chem., 18, 757 (1997). Hydrogen Bonding of Carbonyl, Ether, and Ester Oxygen Atoms with Alkanol Hydroxyl Groups.
66. F. H. Allen, J. P. M. Lommerse, V. J. Hoy, J. A. K. Howard, and G. R. Desiraju, Acta Crystallogr. B, 53, 1006 (1997). Halogen ⋯ O(Nitro) Supramolecular Synthon in Crystal Engineering: A Combined Crystallographic Database and Ab Initio Molecular Orbital Study.
67. I. Nobeli, S. L. Price, J. P. M. Lommerse, and R. Taylor, J. Comput. Chem., 18, 2060 (1997). Hydrogen Bonding Properties of Oxygen and Nitrogen Acceptors in Aromatic Heterocycles.
68. I. Nobeli, S. L. Yeoh, S. L. Price, and R. Taylor, Chem. Phys. Lett., 280, 196 (1997). On the Hydrogen Bonding Abilities of Phenols and Anisoles.
69. H. J. Bohm, S. Brode, U. Hesse, and G. Klebe, Chem. Euro. J., 2, 1509 (1996). Oxygen and Nitrogen in Competitive Situations: Which Is the Hydrogen-Bond Acceptor?
70. M. D. Beachy, D. Chasman, R. B. Murphy, T. A. Halgren, and R. A. Friesner, J. Am. Chem. Soc., 119, 5908 (1997). Accurate Ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields.
71. S. C. Nyburg and C. H. Faerman, Acta Crystallogr. B, 41, 274 (1985). A Revision of van der Waals Atomic Radii for Molecular Crystals-N, O, F, S, Cl, Se, Br and I Bonded to Carbon.
72. 2 and B ⋯ HCl: the Shape of the Chlorine Atom in a Molecule.
73. G. R. Desiraju and R. Parthasarathy, J. Am. Chem. Soc., 111, 8725 (1989). The Nature of Halogen ⋯ Halogen Interactions. Are Short Halogen Contacts Due to Specific Attractive Forces or Due to Close Packing of Nonspherical Atoms?
74. 2 Pair Potential as Shown by the Crystal Structure. Evidence for Intermolecutar Bonding or Lone Pair Effects?
75. R. J. Wheatley and S. L. Price, Mol. Phys., 71, 1381 (1990). A Systematic Intermolecular Potential Method Applied to Chlorine.
76. E. D. Stevens, Mol. Phys., 37, 27 (1979). Experimental Electron Density Distribution of Molecular Chlorine.
77. S. L. Price, A. J. Stone, J. Lucas, R. S. Rowland, and A. E. Thornley, J. Am. Chem. Soc., 116, 4910 (1994). The Nature of -Cl ⋯ Cl-Intermolecular Interactions.
78. S. Suzuki, P. G. Green, R. E. Bumgarner, S. Dasgupta, W. A. Goddard III, and G. A. Blake, Science, 257, 942 (1992). Benzene Forms Hydrogen Bonds with Water.
79. D. A. Rodham, S. Suzuki, R. D. Suenram, F. J. Lovas, S. Dasgupta, W. A. Goddard III, and G. A. Blake, Nature, 362, 735 (1993). Hydrogen Bonding in the Benzene Ammonia Dimer.
80. K. Flanagan, J. Walshaw, S. L. Price, and J. M. Goodfellow, Protein Eng., 8, 109 (1995). Solvent Interactions with π Ring Systems in Proteins.
81. J. B. O. Mitchell, C. L. Nandi, S. Ali, I. K. McDonald, J. M. Thornton, S. L. Price, and J. Singh, Nature, 366, 413 (1993). Amino Aromatic Interactions.
82. J. B. O. Mitchell, C. L. Nandi, I. K. McDonald, J. M. Thornton, and S. L. Price, J. Mol. Biol., 239, 315 (1994). Amino/Aromatic Interactions in Proteins - Is the Evidence Stacked Against Hydrogen-Bonding?
83. G. R. Desiraju, Acc. Chem. Res., 24, 290 (1991). The C-H ⋯ O Hydrogen-Bond in Crystals - What Is It?
84. T. Steiner and G. R. Desiraju, J. Chem. Soc., Chem. Commun. 891 (1998). Distinction Between the Weak Hydrogen Bond and the van der Waals Interaction.
85. S. L. Price, F. Lo Celso, J. A. Treichel, J. M. Goodfellow, and Y. Umrania, J. Chem. Soc., Faraday Trans., 89, 3407 (1993). What Base Pairings Can Occur in DNA? A Distributed Multipole Study of the Electrostatic Interactions Between Normal and Alkylated Nucleic Acid Bases.
86. J. T. Brobjer and J. N. Murrell, Mol. Phys., 50, 855 (1983). The Intermolecular Potential of HF.
87. 2 Intermolecular Potential Surface.
88. S. L. Price, Philos. Mag. B, 73, 95 (1996). Anisotropic Atom-Atom Potentials.
89. 2. ⋯ Ar.
90. A. J. Stone and M. Alderton, Mol. Phys., 56, 1047 (1985). Distributed Multipole Analysis - Methods and Applications.
91. W. A. Sokalski and A. Sawaryn, THEOCHEM (J. Mol. Struct.) 88, 91 (1992). Cumulative Multicenter Multipole Moment Databases and Their Applications.
92. G. Jansen, C. Hattig, B. A. Hess, and J. G. Angyan, Mol. Phys., 88, 69 (1996). Intermolecular Interaction Energies by Topologically Partitioned Electric Properties. 1. Electrostatic and Induction Energies in One-Center and Multicenter Multipole Expansions.
93. C. R. Le Sueur and A. J. Stone, Mol. Phys., 78, 1267 (1993). Practical Schemes for Distributed Polarizabilities.
94. C. R. Le Sueur and A. J. Stone, Mol. Phys., 83, 293 (1994). Localization Methods for Distributed Polarizabilities.
95. A. J. Stone, C. Hattig, G. Jansen, and J. G. Angyan, Mol. Phys., 89, 595 (1996). Transferability of Topologically Partitioned Polarizabilities - The Case of n-Alkanes.
96. A. J. Stone and C. S. Tong, Chem. Phys., 137, 121 (1989). Local and Non-Local Dispersion Models.
97. C. Hattig, G. Jansen, B. A. Hess, and J. G. Angyan, Mol. Phys., 91, 145 (1997). Intermolecular Interaction Energies by Topologically Partitioned Electric Properties. 2. Dispersion Energies in One-Centre and Multicentre Multipole Expansions.
98. R. J. Wheatley and S. L. Price, Mol. Phys., 69, 507 (1990). An Overlap Model for Estimating the Anisotropy of Repulsion.
99. R. J. Wheatley and W. J. Meath, Mol. Phys., 79, 253 (1993). On the Relationship Between First Order Exchange and Coulomb Interaction Energies for Closed-Shell Atoms and Molecules.
100. R. J. Wheatley and J. B. O. Mitchell, J. Comput. Chem., 15, 1187 (1994). Gaussian Multipoles in Practice - Electrostatic Energies for Intermolecular Potentials.
101. C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids, Clarendon Press, Oxford, 1984.
102. C. E. Dykstra, J. D. Augspurger, B. Kirtman, and D. J. Malik, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 83-118. Properties of Molecules by Direct Calculation.
103. S. L. Price, Mol. Phys., 62, 45 (1987). The Structure of the Homonuclear Diatomic Solids Revisited. A Distorted Atom Approach to the Intermolecular Potential.
104. F. Mulder and C. Huiszoon, Mol. Phys., 34, 1215 (1977). The Dimer Interaction and Lattice Energy of Ethylene and Pyrazine in the Multipole Expansion; A Comparison with Atom-Atom Potentials.
105. R. Wiest, V. Pichon-Pesme, M. Benard, and C. Lecomte, J. Phys. Chem., 98, 1351 (1994). Electron Distributions in Peptides and Related Molecules: Experimental and Theoretical Study of Leu-Enkephalin Trihydrate.
106. D. L. Cooper and N. C. J. Stutchbury, Chem. Phys. Lett., 120, 167 (1985). Distributed Multipole Analysis from Charge Partitioning by Zero-Flux Surfaces: The Structure of HF Complexes.
107. K. E. Laidig, J. Phys. Chem. 97, 12760 (1993). General Expression for the Spatial Partitioning of the Moments and Multipole Moments of Molecular Charge Distributions.
108. F. L. Hirshfeld, Theor. Chim. Acta, 44, 129 (1977). Bonded-Atom Fragments for Describing Molecular Charge Densities.
109. J. P. Ritchie, J. Am. Chem. Soc., 107, 1829 (1985). Electron Density Distribution Analysis for Nitromethane, Nitromethide, and Nitramide.
110. F. Vigne-Maeder and P. Claverie J. Chem. Phys., 88, 4934 (1988). The Exact Multicenter Multipolar Part of a Molecular Charge-Distribution and Its Simplified Representations.
111. R. J. Wheatley, Chem. Phys. Lett., 208, 159 (1993). A New Distributed Multipole Procedure for Linear Molecules.
112. W. A. Sokalski and A. Sawaryn, J. Chem. Phys., 87, 526 (1987). Correlated Molecular and Cumulative Atomic Multipole Moments.
113. R. S. Mulliken, J. Chem. Phys., 23, 1833 (1955). Electron Population Analysis on LCAO-MO Molecular Wavefunctions.
114. C. Chipot, J. G. Angyan, and C. Millot, Mol. Phys., 94, 881 (1998). Statistical Analysis of Distributed Multipoles Derived from Molecular Electrostatic Potentials.
115. A. J. Stone, Chem. Phys. Lett., 83, 233 (1981). Distributed Multipole Analysis, or How to Describe a Molecular Charge Distribution.
116. R. D. Amos, with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, N. Koga, K. E. Laidig, P. E. Maslen, C. W. Murray, J. E. Rice, J. Sanz, E. D. Simandiras, A. J. Stone, and M. D. Su, CADPAC5: The Cambridge Analytical Derivatives Package, 5.0 ed., Cambridge, UK, 1992.
117. M. A. Spackman, J. Chem. Phys., 85, 6587 (1986). A Simple Quantitative Model of Hydrogen Bonding.
118. S. L. Price, A. J. Stone, and M. Alderton, Mol. Phys., 52, 987 (1984). Explicit Formulas for the Electrostatic Energy, Forces and Torques Between a Pair of Molecules of Arbitrary Symmetry.
119. C. Hattig and B. A. Hess, Mol. Phys., 81, 813 (1994). Calculation of Orientation-Dependent Double-Tensor Moments for Coulomb-Type Intermolecular Interactions.
120. P. L. A. Popelier, A. J. Stone, and D. J. Wales, Faraday Discuss., Chem. Soc., 243 (1994). Topography of Potential-Energy Surfaces for van der Waals Complexes.
121. S. L. Price and A. J. Stone, Chem. Phys. Lett., 98, 419 (1983). A Distributed Multipole Analysis of the Charge Densities of the Azabenzene Molecules.
122. S. L. Price, J. S. Andrews, C. W. Murray, and R. D. Amos, J. Am. Chem. Soc., 114, 8268 (1992). The Effect of Basis Set and Electron Correlation on the Predicted Electrostatic Interactions of Peptides.
123. S. R. Cox and D. E. Williams, J. Comput. Chem., 2, 304 (1981). Representation of the Molecular Electrostatic Potential By a Net Atomic Charge Model.
124. C. E. Dykstra, Chem. Rev., 93, 2339 (1993). Electrostatic Interaction Potentials in Molecular-Force Fields.
125. J. P. Ritchie and A. S. Copenhaver, J. Comput. Chem., 16, 777 (1995). Comparison of Potential-Derived Charge and Atomic Multipole Models in Calculating Electrostatic Potentials and Energies of Some Nucleic Acid Bases and Pairs.
126. S. L. Price and N. G. J. Richards, J. Comput.-Aided Mol. Des., 5, 41 (1991). On the Representation of Electrostatic Fields Around Ab Initio Charge Distributions.
127. G. Naray-Szabo and G. G. Ferenczy, Chem. Rev., 95, 829 (1995). Molecular Electrostatics.
128. E. Sigfridsson and U. Ryde, J. Comput. Chem., 19, 377 (1998). Comparison of Methods for Deriving Atomic Charges from the Electrostatic Potential and Moments.
129. M. M. Francl and L. E. Chirlian, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, pp. 1-31. The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials.
130. K. B. Wiberg and P. R. Rablen, J. Comput. Chem., 14, 1504 (1993). Comparison of Atomic Charges Derived Via Different Procedures.
131. J. G. Vinter, J. Comput.-Aided Mol. Des., 10, 417 (1996). Extended Electron Distributions Applied to the Molecular Mechanics of Some Intermolecular Interactions. 2. Organic Complexes.
132. R. W. Dixon and P. A. Kollman, J. Comput. Chem., 18, 1632 (1997). Advancing Beyond the Atom-Centered Model in Additive and Nonadditive Molecular Mechanics.
133. A. J. Stone and S. L. Price, J. Phys. Chem., 92, 3325 (1988). Some New Ideas in the Theory of Intermolecular Forces: Anisotropic Atom-Atom Potentials.
134. E. Fraschini and A. J. Stone, J. Comput. Chem., 19, 847 (1998). H-H Model Potential for Exchange Repulsion Energy of Methane Dimer.
135. C. Millot and A. J. Stone, Mol. Phys., 77, 439 (1992). Towards an Accurate Intermolecular Potential for Water.
136. C. Millot, J.-C. Soetens, M. T. C. Martins Costa, M. P. Hodges, and A. J. Stone, J. Phys. Chem. A, 102, 754 (1998). Revised Anisotropic Site Potentials for the Water Dimer and Calculated Properties.
137. A. Wallqvist and R. D. Mountain, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 13, pp. 132-182. Molecular Models of Water, Derivation and Description.
138. J. K. Gregory and D. C. Clary, J. Phys. Chem., 100, 18014 (1996). Structure of Water Clusters - The Contribution of Many-Body Forces, Monomer Relaxation, and Vibrational Zero-Point Energy.
139. M. P. Hodges, A. J. Stone, and E. C. Lago, J. Phys. Chem. A, 102, 2455 (1998). Analytical Potentials for HF Dimer and Larger HF Clusters from Ab Initio Calculations.
140. A. Wallqvist, P. Ahlstrom, and G. Karlstrom, J. Phys. Chem., 94, 1649 (1990). A New Intermolecular Energy Calculation Scheme: Applications to Potential Surface and Liquid Properties of Water.
141. P. O. Astrand, A. Wallqvist, and G. Karlstrom, J. Chem. Phys., 100, 1262 (1994). Nonempirical Intermolecular Potentials for Urea-Water Systems.
142. N. Gresh, P. Claverie, and A. Pullman, Theor. Chim. Acta, 66, 1 (1984). Theoretical Studies of Molecular Conformation. Derivation of an Additive Procedure for the Computation of Intramolecular Interaction Energies; Comparison with Ab Initio SCF Computations.
143. N. Gresh, A. Pullman, and P. Claverie, Theor. Chim. Acta, 67, 11 (1985). Theoretical Studies of Molecular Conformation. 2. Application of the SIBFA Procedure to Molecules Containing Carbonyl and Carboxylate Oxygens and Amide Nitrogens.
144. N. Gresh, P. Claverie, and A. Pullman, Int. J. Quantum Chem., 29, 101 (1986). Intermolecular Interactions: Elaboration on an Additive Procedure Including an Explicit Charge-Transfer Contribution.
145. 2+ to Biologically Relevant Ligands - Combined Ab-Initio SCF Supermolecule and Molecular Mechanics Investigation.
146. W. A. Sokalski, A. H. Lowrey, S. Roszak, V. Lewchenko, J. Blaisdell, P. C. Hariharan, and J. J. Kaufman, J. Comput. Chem., 7, 693 (1986). Nonempirical Atom-Atom Potentials for Main Components of Intermolecular Interaction Energy.
147. T. A. Beu, U. Buck, J. G. Siebers, and R. J. Wheatley, J. Chem. Phys., 106, 6795 (1997). A New Intermolecular Potential for Hydrazine Clusters: Structures and Spectra.
148. U. Buck, J. G. Siebers, and R. J. Wheatley, J. Chem. Phys., 108, 20 (1998). Structure and Vibrational Spectra of Methanol Clusters from a New Potential Model.
149. D. S. Coombes, S. L. Price, D. J. Willock, and M. Leslie, J. Phys. Chem., 100, 7352 (1996). Role of Electrostatic Interactions in Determining the Crystal Structures of Polar Organic Molecules. A Distributed Multipole Study.
150. D. S. Coombes, G. K. Nagi, and S. L. Price, Chem. Phys. Lett., 265, 532 (1997). On the Lack of Hydrogen Bonds in the Crystal Structure of Alloxan.
151. S. L. Price and K. S. Wibley, J. Phys. Chem. A, 101, 2198 (1997). Predictions of Crystal Packings for Uracil, 6-Azauracil, and Allopurinol: The Interplay Between Hydrogen Bonding and Close Packing.
152. P. Verwer and F. J. J. Leusen, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol. 12, pp. 327-365. Computer Simulation to Predict Possible Crystal Polymorphs.
153. P. L. A. Popelier and A. J. Stone, Mol. Phys., 82, 411 (1994). Formulas for the 1st and 2nd Derivatives of Anisotropic Potentials with Respect to Geometrical Parameters.
154. D. J. Willock, S. L. Price, M. Leslie, and C. R. A. Catlow, J. Comput. Chem., 16, 628 (1995). The Relaxation of Molecular Crystal Structures Using a Distributed Multipole Electrostatic Model.
155. P. M. Rodger, A. J. Stone, and D. J. Tildesley, J. Chem. Soc., Faraday. Trans. II, 83, 1689 (1987). Atomic Anisotropy and the Structure of Liquid Chlorine.
156. P. M. Rodger, A. J. Stone, and D. J. Tildesley, Mol. Phys., 63, 173 (1988). The Intermolecular Potential of Chlorine - A Three Phase Study.
157. P. M. Rodger, A. J. Stone, and D. J. Tildesley, Chem. Phys. Lett., 145, 365 (1988). Intermolecular Interactions in Halogens - Bromine and Iodine.
158. P. M. Rodger, A. J. Stone, and D. J. Tildesley, Mol. Simul., 8, 145 (1992). Anisotropic Site-Site Potentials in Molecular Dynamics.
159. W. Smith and T. R. Forester, J. Mol. Graphics, 14, 136 (1996). DL_Poly 2.0 - A General Purpose Parallel Molecular Dynamics Simulation Package.
160. S. Yashonath, S. L. Price, and I. R. McDonald, Mol. Phys., 64, 361 (1988). A 6-Site Anisotropic Atom-Atom Potential Model for the Condensed Phases of Benzene.
161. U. Koch and E. Egert, J. Comput. Chem., 16, 937 (1995). An Improved Description of the Molecular Charge Density in Force Fields with Atomic Multipole Moments.
162. M. J. Dudek and J. W. Ponder, J. Comput. Chem., 16, 791 (1995). Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins.
163. J. P. M. Lommerse, personal communication, 1997.
164. J. B. O. Mitchell and S. L. Price, Chem. Phys. Lett., 180, 517 (1991). On the Relative Strengths of Amide ⋯ Amide and Amide ⋯ Water Hydrogen Bonds.
165. C. H. Faerman and S. L. Price, J. Am. Chem. Soc., 112, 4915 (1990). A Transferable Distributed Multipole Model for the Electrostatic Interactions of Peptides and Amides.
166. M. Eisenstein, Int. J. Quantum Chem., 33, 127 (1988). SCF Deformation Densities and Electrostatic Potentials of Purines and Pyrimidines.
167. R. F. W. Bader, A. Larouche, C. Gatti, M. T. Carroll, P. J. Macdougall, and K. B. Wiberg, J. Chem. Phys., 87, 1142 (1987). Properties of Atoms in Molecules. Dipole Moments and Transferability of Properties.
168. J. Cioslowski and A. Nanayakkara, J. Am. Chem. Soc., 115, 11213 (1993). Similarity of Atoms in Molecules.
169. P. G. Mezey, Int. Rev. Phys. Chem., 16, 361 (1997). Quantum Chemistry of Macromolecular Shape.
170. P. D. Walker and P. G. Mezey, J. Am. Chem. Soc., 115, 12423 (1993). Molecular Electron-Density Lego Approach to Molecule Building.
171. V. Pichon-Pesme, C. Lecomte, and H. Lachekar, J. Phys. Chem., 99, 6242 (1995). On Building a Data-Bank of Transferable Experimental Electron Density Parameters. Application to Polypeptides.
172. S. L. Price and A. J. Stone, J. Chem. Soc., Faraday. Trans., 88, 1755 (1992). Electrostatic Models for Polypeptides: Can We Assume Transferability?
173. J. W. Essex, C. A. Reynolds, and W. G. Richards, J. Am. Chem. Soc., 114, 3634 (1992). Theoretical Determination of Partition Coefficients.
174. T. R. Stouch and D. E. Williams, J. Comput. Chem., 13, 622 (1992). Conformational Dependence of Electrostatic Potential Derived Charges of a Lipid Headgroup Glycerylphosphorylcholine.
175. C. A. Reynolds, J. W. Essex, and W. G. Richards, Chem. Phys. Lett., 199, 257 (1992). Errors in Free-Energy Perturbation Calculations Due to Neglecting the Conformational Variation of Atomic Charges.
176. T. R. Stouch and D. E. Williams, J. Comput. Chem., 14, 858 (1993). Conformational Dependence of Electrostatic Potential-Derived Charges: Studies of the Fitting Procedure.
177. W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc., 108, 4315 (1986). Electronegativity Equalization Method for the Calculation of Atomic Charges in Molecules.
178. A. K. Rappé and W. A. Goddard, J. Phys. Chem., 95, 3358 (1991). Charge Equilibration for Molecular-Dynamics Simulations.
179. A. C. T. van Duin, J. M. A. Baas, and B. van de Graaf, J. Chem. Soc., Faraday Trans., 90, 2881 (1994). Delft Molecular Mechanics - A New Approach to Hydrocarbon Force Fields: Inclusion of a Geometry-Dependent Charge Calculation.
180. U. Koch, P. L. A. Popelier, and A. J. Stone, Chem. Phys. Lett., 238, 253 (1995). Conformational Dependence of Atomic Multipole Moments.
181. U. Koch and A. J. Stone, J. Chem. Soc., Faraday Trans., 92, 1701 (1996). Conformational Dependence of the Molecular Charge Distribution and Its Influence on Intermolecular Interactions.
182. C. A. Reynolds, J. W. Essex, and W. G. Richards, J. Am. Chem. Soc., 114, 9075 (1992). Atomic Charges for Variable Molecular Conformations.
183. G. G. Ferenczy, P. J. Winn, and C. A. Reynolds, J. Phys. Chem. A, 101, 5446 (1997). Toward Improved Force Fields. 2. Effective Distributed Multipoles.