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Conversion of ab-initio force fields and structures to molecular mechanics energy functions

✍ Scribed by K. Palmö; L.-O. Pietilä; S. Krimm

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
170 KB
Volume
15
Category
Article
ISSN
0097-8485

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📜 SIMILAR VOLUMES

Construction of molecular mechanics ener
Construction of molecular mechanics energy functions by mathematical transformation of ab initio force fields and structures
✍ K. Palmö; L.-O. Pietilä; S. Krimm 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 562 KB

## Abstract A method is presented by which __ab initio__ (or empirical) force fields and structures can be converted to molecular mechanics energy parameters. Using Cartesian coordinates, the effect of van der Waals and other nonquadratic interactions is eliminated from the original spectroscopic f

Ab initio calculations and molecular mec
Ab initio calculations and molecular mechanics (MM3) force field development for ammonium and protonated aliphatic amines
✍ Liang, Guyan; Chen, Xiannong; Dustman, J. A.; Lewin, Anita H.; Bowen, J. Phillip 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB 👁 2 views

The geometries and vibrational frequencies of 11 training molecules containing the ammonium ion moiety were calculated at the MP2r6-31qG U level of theory. Various torsional energy profiles were also calculated using this basis set. From those ab initio calculations, a molecular mechanics Ž . MM3 fo

Ab Initio computed molecular structures
Ab Initio computed molecular structures and energies of the conformers of glucose
✍ P.L. Polavarapu; C.S. Ewig 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 740 KB

## Abstract __Ab initio__ computations indicate the existence of several stable and some unstable conformers in isolated α and β glucose molecules. All of the lower‐energy conformers exhibit a strikingly regular pattern of internal hydrogen bonding. Five such stable structures have been identified