A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
β Scribed by L A. E. Batista de Carvalho; J. J. C. Teixeira-Dias; R. Fausto
- Publisher
- Springer
- Year
- 1990
- Tongue
- English
- Weight
- 679 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1040-0400
No coin nor oath required. For personal study only.
π 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 Ε½ . MM3 fo
A molecular mechanics force field was developed for systems bearing the N -C -0 unit on the basis of 6-31G\* and 4-21G %b initio" calculations with full optimization of the geometry and experimental heats of formation. The parameters used, which implicitly included the anomeric effect, provided good
## Abstract A stochastic technique based on genetic algorithms was implemented to develop new force fields by optimizing molecular mechanics (MM) parameters. These force fields have been optimized for inorganic compounds such as polyoxometalates (POMs) and especially for typeβI polymolybdate and po
## Ε½ q . Empirical force field parameters for nicotinamide NIC and 1,4-Ε½ . dihydronicotinamide NICH were developed for use in modeling of the Ε½ q . coenzymes nicotinamide adenine dinucleotide NAD and NAD hydride Ε½ . NADH . The parametrization follows the methodology used in the development of the