DERIVATION OF FORCE-FIELDS FOR MOLECULAR MECHANICS AND DYNAMICS FROM ABINITIO ENERGY SURFACES

[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) : 8127 - 8134

[2] MOLECULAR MECHANICS SIMULATION OF PROTEIN LIGAND INTERACTIONS - BINDING OF THYROID-HORMONE ANALOGS TO PRE-ALBUMIN [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (23) : 6424 - 6434

[3] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES [J]. MOLECULAR PHYSICS, 1976, 32 (04) : 1137 - 1149

[4] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES [J]. MOLECULAR PHYSICS, 1977, 34 (01) : 177 - 192

[5] AN ABINITIO STUDY OF THE HARMONIC AND ANHARMONIC-FORCE FIELD AND FUNDAMENTAL VIBRATIONAL FREQUENCIES OF PERFORMIC ACID [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 84 (01) : 256 - 271

[6] ABINITIO STUDY OF THE IN-PLANE HARMONIC FORCE-FIELD AND FREQUENCIES OF CIS-GLYOXAL AND TRANS-GLYOXAL [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 78 (02) : 248 - 256

[7] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) : 187 - 217

[8] CSASZAR P, 1986, J MOL STRUC-THEOCHEM, V29, P323, DOI 10.1016/0166-1280(86)80146-4

[9] CRYSTAL PACKING, HYDROGEN-BONDING, AND THE EFFECT OF CRYSTAL FORCES ON MOLECULAR-CONFORMATION [J]. ACCOUNTS OF CHEMICAL RESEARCH, 1980, 13 (04) : 105 - 112

[10] CONSISTENT FORCE FIELD CALCULATIONS .3. VIBRATIONS, CONFORMATIONS, AND HEATS OF HYDROGENATION OF NONCONJUGATED OLEFINS [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (13) : 4121 - 4132

[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) : 8127 - 8134

[2] MOLECULAR MECHANICS SIMULATION OF PROTEIN LIGAND INTERACTIONS - BINDING OF THYROID-HORMONE ANALOGS TO PRE-ALBUMIN [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (23) : 6424 - 6434

[3] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES [J]. MOLECULAR PHYSICS, 1976, 32 (04) : 1137 - 1149

[4] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES [J]. MOLECULAR PHYSICS, 1977, 34 (01) : 177 - 192

[5] AN ABINITIO STUDY OF THE HARMONIC AND ANHARMONIC-FORCE FIELD AND FUNDAMENTAL VIBRATIONAL FREQUENCIES OF PERFORMIC ACID [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 84 (01) : 256 - 271

[6] ABINITIO STUDY OF THE IN-PLANE HARMONIC FORCE-FIELD AND FREQUENCIES OF CIS-GLYOXAL AND TRANS-GLYOXAL [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 78 (02) : 248 - 256

[7] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) : 187 - 217

[8] CSASZAR P, 1986, J MOL STRUC-THEOCHEM, V29, P323, DOI 10.1016/0166-1280(86)80146-4

[9] CRYSTAL PACKING, HYDROGEN-BONDING, AND THE EFFECT OF CRYSTAL FORCES ON MOLECULAR-CONFORMATION [J]. ACCOUNTS OF CHEMICAL RESEARCH, 1980, 13 (04) : 105 - 112

[10] CONSISTENT FORCE FIELD CALCULATIONS .3. VIBRATIONS, CONFORMATIONS, AND HEATS OF HYDROGENATION OF NONCONJUGATED OLEFINS [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (13) : 4121 - 4132