MacroModel Reference Manual - ISP

References12. Halgren, T. A. Merck Molecular Force Field. V. Extension of MMFF94 using ExperimentalData, Additional Computational Data and Empirical Rules. J. Comput. Chem.1996, 17, 616-641.13. Halgren, T. A. MMFF VI. MMFF94s Option for Energy Minimization Studies. J.Comput. Chem. 1999, 20, 720-729.14. Halgren, T. A. MMFF VII. Characterization of MMFF94, MMFF94s and Other WidelyAvailable Force Fields for Conformational Energies and for Intermolecular InteractionEnergies and Geometries. J. Comput. Chem. 1999, 20, 730-748.15. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of theOPLS All-Atom Force Field on Conformational Energetics and Properties of OrganicLiquids. J. Am Chem. Soc. 1996, 118, 11225-11236.16. Hasel, W.; Hendrickson, T. F.; Still, W. C. A Rapid Approximation to the SolventAccessible Surface Areas of Atoms. Tetrahedron Comput. Methodol. 1988, 1, 103.17. Ooi, T.; Oobatake, M.; Nemethy, G.; Scheraga, H. A. Accessible Surface Areas as aMeasure of the Thermodynamic Parameters of Hydration of Peptides. PNAS 1987, 84,3086.18. Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. Semianalytical treatment ofsolvation for molecular mechanics and dynamics. J. Am. Chem. Soc. 1990, 112, 6127.19. Cheng, A.; Best, S. A.; Merz, K. M. Jr.; Reynolds, C. H. GB/SA water model for theMerck molecular force field (MMFF). J. Mol. Graphics Modell. 2000, 18, 273–282.20. Best, S. A.; Merz, K. M., Jr.; Reynolds, C. H. A GB/SA Based Continuum SolvationModel for Octanol. J. Phys. Chem. B 1997, 101, 10479-10487.21. Hay, B. P. Methods for molecular mechanics modeling of coordination compounds.Coord. Chem. Rev. 1993, 126, 177-236.22. Polak, E.; Ribiere, G. Note sur la Convergence de Methodes de Directions Conjuguees.Revue Francaise Inf. Rech. Oper., Serie Rouge 1969, 16-R1, 35.23. Oren, S. S.; Spedicato, E. Optimal conditioning of self-scaling variable metric algorithms.Mathematical Programming. Math. Programming 1976, 10, 70.24. Ponder, J. W.; Richards, F. M. An Efficient Newton-like Method for MolecularMechanics Energy Minimization of Large Molecules. J. Comput. Chem. 1987, 8, 1016.25. Culot, P.; Dive, G.; Nguyen, V. H.; Ghuysen, J. M. A Quasi-Newton Algorithm forFirstOrder Saddle Point Location. Theor. Chim. Acta 1992, 82, 189.238MacroModel 9.7 Reference Manual