MacroModel Reference Manual - ISP

MacroModel Reference ManualReferences1. Allinger, N. L. Conformational Analysis 130. MM2. A Hydrocarbon Force FieldUtilizing V1 and V2 Torsional Terms. J. Am. Chem. Soc. 1977, 99, 8127.2. Allinger, N. L.; Yuh, Y. H. Quantum Chemistry Program Exchange, Bloomington,Indiana, Program No. 395, Molecular Mechanics. Molecular Mechanics; Burkert, U.,Allinger, N. L., eds.; ACS Monograph 177; American Chemical Society: Washington,DC, 1982.3. Allinger, N. L.; Yuh, Y. H.; Lii, J-H Molecular Mechanics. The MM3 Force Field forHydrocarbons. 1. J. Am. Chem. Soc. 1989, 111, 8551.4. Weiner, S. J.; Kollman, P.; Case, D.; Singh, U.; Ghio, C.; Alagona, G.; Profeta, S.;Weiner, P. A new Force Field for Molecular Mechanical Simulation of Nucleic Acidsand Proteins. J. Am. Chem. Soc. 1984, 106, 765.5. Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. An all atom force field forsimulations of proteins and nucleic acids. J. Comput. Chem. 1986, 7, 230.6. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.;Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A second generation forcefield for the simulation of proteins, nucleic acids and organic molecules. J. Am. Chem.Soc. 1995, 117, 5179.7. Jorgensen, W. L.; Tirado-Rives, J. The OPLS Potential Functions for Proteins. EnergyMinimization for Crystals of Cyclic Peptides and Crambin. J. Am. Chem. Soc. 1988,110, 1657.8. Halgren, T. A. Merck Molecular Force Field. I. Basis, Form, Scope, Parameterizationand Performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519.9. Halgren, T. A. Merck Molecular Force Field. II. MMFF94 van der Waals and ElectrostaticParameters for Intermolecular Interactions. J. Comput. Chem. 1996, 17, 520-552.10. Halgren, T. A. Merck Molecular Force Field. III. Molecular Geometrics and VibrationalFrequencies for MMFF94. J. Comput. Chem. 1996, 17, 553-586.11. Halgren, T. A.; Nachbar, R. B. Merck Molecular Force Field. IV. Conformational Energiesand Geometries. J. Comput. Chem. 1996, 17, 587-615.MacroModel 9.7 Reference Manual 237