Molecular Dynamics Simulations in Aqueous Solution: Application to Free Energy Calculation of Oligopeptides
β Scribed by Tazaki, Koichi; Shimizu, Kentaro
- Book ID
- 125899074
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 168 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Molecular dynamics simulations for aq solutions of methyl-a-and -/3-D-glucopyranoside, galactopyranoside and talopyranoside have been carried out. A single molecule surrounded by 252 SPC water molecules was used under periodic boundary conditions. Preference for the gt and gg orientations for the hy
A recently developed method for predicting binding affinities in ligandαreceptor complexes, based on interaction energy averaging and conformational sampling by molecular dynamics simulation, is presented. Polar and nonpolar contributions to the binding free energy are approximated by a linear scali