CHARMM Additive All-Atom Force Field for Acyclic Carbohydrates and Inositol
β Scribed by Kamath, Ganesh; Guvench, Olgun; MacKerell, Alexander D.
- Book ID
- 120179637
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 106 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1549-9618
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π SIMILAR VOLUMES
## Abstract The widely used CHARMM additive allβatom force field includes parameters for proteins, nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM force field to drugβlike molecules is presented. The resulting CHARMM General Force Field (CGenFF) covers a
The OPLS all-atom AA force field for organic and biomolecular systems has been expanded to include carbohydrates. Starting with reported nonbonded parameters of alcohols, ethers, and diols, torsional parameters were fit to reproduce results from ab initio calculations on the hexopyranoses, β£,β€-Dgluc