Calculation of atom-centered partial charges for heme
β Scribed by John I. Manchester; Mark D. Paulsen; Rick L. Ornstein
- Book ID
- 105031180
- Publisher
- Springer
- Year
- 1995
- Weight
- 632 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0925-5125
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π SIMILAR VOLUMES
The design of molecules to fit into the active site of receptors is a rapidly developing area of pharmacology and medicinal chemistry. A good ligand needs a suitable geometry and also appropriate electrostatic properties. The electrostatic properties of the ligand should complement those of the rece
## Abstract In the calculation of partial atomic charges, for use in molecular mechanics or dynamics simulations, it is common practice to select only a single conformation for the molecule of interest. For molecules that contain rotatable bonds, it is preferable to compute the charges from several