73. Allinger NL, Li FB, Yan LQ (1990) Molecular mechanics À the MM3 force-field for alkenes.
J Comput Chem 11(7):848–867
74. Allinger NL, Chen KS, Lii JH (1996) An improved force field (MM4) for saturated hydrocarbons. J Comput Chem 17(5–6):642–668
75. Mayo SL, Olafson BD, Goddard WA (1990) Dreiding À a generic force-field for molecular
simulations. J Phys Chem 94(26):8897–8909
76. Allured VS, Kelly CM, Landis CR (1991) Shapes empirical force-field À new treatment of
angular potentials and its application to square-planar transition-metal complexes. J Am Chem
Soc 113(1):1–12
77. Root DM, Landis CR, Cleveland T (1993) Valence bond concepts applied to the molecular
mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the
p-block. J Am Chem Soc 115(10):4201–4209
78. Weiner SJ et al (1984) A new force-field for molecular mechanical simulation of nucleic-acids
and proteins. J Am Chem Soc 106(3):765–784
79. Brooks BR et al (1983) CHARMM À a program for macromolecular energy, minimization,
and dynamics calculations. J Comput Chem 4(2):187–217
80. Jorgensen WL, Tiradorives J (1988) The OPLS potential functions for proteins À energy
minimizations for crystals of cyclic-peptides and crambin. J Am Chem Soc 110(6):1657–1666
81. Clark M, Cramer RD, Vanopdenbosch N (1989) Validation of the general-purpose TRIPOS
5.2 force-field. J Comput Chem 10(8):982–1012
82. Momany FA et al (1975) Energy parameters in polypeptides. 7. Geometric parameters, partial
atomic charges, nonbonded interactions, hydrogen-bond interactions, and intrinsic torsional
potentials for naturally occurring amino-acids. J Phys Chem 79(22):2361–2381
83. Hermans J et al (1984) A consistent empirical potential for water-protein interactions. Biopolymers 23(8):1513–1518
84. Halgren TA (1992) Representation of vander waals (VDW) interactions in molecular mechanics force-fields À potential form, combination rules, and VDW parameters. J Am Chem Soc
114(20):7827–7843
85. Burchart ED, Jansen JC, Vanbekkum H (1989) Ordered overgrowth of zeolite-X onto crystals
of zeolite-A. Zeolites 9(5):432–435
86. Lifson S, Hagler AT, Dauber P (1979) Consistent force-field studies of inter-molecular forces
in hydrogen-bonded crystals. 1. Carboxylic-acids, amides, and the C¼O...H- hydrogen-bonds.
J Am Chem Soc 101(18):5111–5121
87. Momany FA et al (1974) Intermolecular potentials from crystal data. 3. Determination of
empirical potentials and application to packing configurations and lattice energies in crystals of
hydrocarbons, carboxylic-acids, amines, and amides. J Phys Chem 78(16):1595–1620
88. Waldman M, Hagler AT (1993) New combining rules for rare-gas van-der-Waals parameters.
J Comput Chem 14(9):1077–1084
89. Tang KT, Toennies JP (1986) New combining rules for well parameters and shapes of the van
der Waals potential of mixed rare-gas systems. Zeitschrift Fur Physik D Atoms Mol Clust 1
(1):91–101
90. Pena MD, Pando C, Renuncio JAR (1982) Combination rules for intermolecular potential
parameters. 2. Rules based on approximations for the long-range dispersion energy and an
atomic distortion model for the repulsive interactions. J Chem Phys 76(1):333–339
91. Pena MD, Pando C, Renuncio JAR (1982) Combination rules for intermolecular potential
parameters. 1. Rules based on approximations for the long-range dispersion energy. J Chem
Phys 76(1):325–332
92. Kong CL (1973) Combining rules for intermolecular potential parameters. 2. Rules for
Lennard-Jones (12-6) potential and Morse potential. J Chem Phys 59(5):2464–2467
93. Hudson GH, McCoubrey JC (1960) Intermolecular forces between unlike molecules À a more
complete form of the combing rules. Trans Faraday Soc 56(6):761–766
94. Fender BEF, Halsey GD (1962) Second virial coefficients of argon, krypton, and argonkrypton mixtures at low temperatures. J Chem Phys 36(7):1881
78
J. J. Gutiérrez-Sevillano and S. Calero
J Comput Chem 11(7):848–867
74. Allinger NL, Chen KS, Lii JH (1996) An improved force field (MM4) for saturated hydrocarbons. J Comput Chem 17(5–6):642–668
75. Mayo SL, Olafson BD, Goddard WA (1990) Dreiding À a generic force-field for molecular
simulations. J Phys Chem 94(26):8897–8909
76. Allured VS, Kelly CM, Landis CR (1991) Shapes empirical force-field À new treatment of
angular potentials and its application to square-planar transition-metal complexes. J Am Chem
Soc 113(1):1–12
77. Root DM, Landis CR, Cleveland T (1993) Valence bond concepts applied to the molecular
mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the
p-block. J Am Chem Soc 115(10):4201–4209
78. Weiner SJ et al (1984) A new force-field for molecular mechanical simulation of nucleic-acids
and proteins. J Am Chem Soc 106(3):765–784
79. Brooks BR et al (1983) CHARMM À a program for macromolecular energy, minimization,
and dynamics calculations. J Comput Chem 4(2):187–217
80. Jorgensen WL, Tiradorives J (1988) The OPLS potential functions for proteins À energy
minimizations for crystals of cyclic-peptides and crambin. J Am Chem Soc 110(6):1657–1666
81. Clark M, Cramer RD, Vanopdenbosch N (1989) Validation of the general-purpose TRIPOS
5.2 force-field. J Comput Chem 10(8):982–1012
82. Momany FA et al (1975) Energy parameters in polypeptides. 7. Geometric parameters, partial
atomic charges, nonbonded interactions, hydrogen-bond interactions, and intrinsic torsional
potentials for naturally occurring amino-acids. J Phys Chem 79(22):2361–2381
83. Hermans J et al (1984) A consistent empirical potential for water-protein interactions. Biopolymers 23(8):1513–1518
84. Halgren TA (1992) Representation of vander waals (VDW) interactions in molecular mechanics force-fields À potential form, combination rules, and VDW parameters. J Am Chem Soc
114(20):7827–7843
85. Burchart ED, Jansen JC, Vanbekkum H (1989) Ordered overgrowth of zeolite-X onto crystals
of zeolite-A. Zeolites 9(5):432–435
86. Lifson S, Hagler AT, Dauber P (1979) Consistent force-field studies of inter-molecular forces
in hydrogen-bonded crystals. 1. Carboxylic-acids, amides, and the C¼O...H- hydrogen-bonds.
J Am Chem Soc 101(18):5111–5121
87. Momany FA et al (1974) Intermolecular potentials from crystal data. 3. Determination of
empirical potentials and application to packing configurations and lattice energies in crystals of
hydrocarbons, carboxylic-acids, amines, and amides. J Phys Chem 78(16):1595–1620
88. Waldman M, Hagler AT (1993) New combining rules for rare-gas van-der-Waals parameters.
J Comput Chem 14(9):1077–1084
89. Tang KT, Toennies JP (1986) New combining rules for well parameters and shapes of the van
der Waals potential of mixed rare-gas systems. Zeitschrift Fur Physik D Atoms Mol Clust 1
(1):91–101
90. Pena MD, Pando C, Renuncio JAR (1982) Combination rules for intermolecular potential
parameters. 2. Rules based on approximations for the long-range dispersion energy and an
atomic distortion model for the repulsive interactions. J Chem Phys 76(1):333–339
91. Pena MD, Pando C, Renuncio JAR (1982) Combination rules for intermolecular potential
parameters. 1. Rules based on approximations for the long-range dispersion energy. J Chem
Phys 76(1):325–332
92. Kong CL (1973) Combining rules for intermolecular potential parameters. 2. Rules for
Lennard-Jones (12-6) potential and Morse potential. J Chem Phys 59(5):2464–2467
93. Hudson GH, McCoubrey JC (1960) Intermolecular forces between unlike molecules À a more
complete form of the combing rules. Trans Faraday Soc 56(6):761–766
94. Fender BEF, Halsey GD (1962) Second virial coefficients of argon, krypton, and argonkrypton mixtures at low temperatures. J Chem Phys 36(7):1881
78
J. J. Gutiérrez-Sevillano and S. Calero