A modified MM2 program for molecular mechanics calculations on coordination compounds
β Scribed by Paul C. Yates; Anna K. Marsden
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 402 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0097-8485
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π SIMILAR VOLUMES
The application of molecular mechanics methods for the study of structures has become a standard approach to conformational analysis. The MM2 force field has been extended to include imines. In general, a diverse group of aliphatic and aromatic imine structures can now be treated. The rotational ene
## Abstract Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a thirdβgeneration pointβcharge allβatom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtaine
The PESP Parameterized ElectroStatic P otential method for calculating molecular electrostatic potentials, previously parameterized for H, C, N, O, F, P, S, Cl, and Br, is extended to molecules containing Li q , Na q , Mg 2q , K q , Ca 2q , Zn 2q , and I. For a collection of 166 molecules containing