A Molecular Mechanics (MM3(96)) Force Field for Metal−Amide Complexes
✍ Scribed by Hay, Benjamin P.; Clement, Omoshile; Sandrone, Giovanni; Dixon, David A.
- Book ID
- 127306171
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 125 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0020-1669
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📜 SIMILAR VOLUMES
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
## Abstract A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene