A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions
✍ Scribed by Maple, Jon R.; Cao, Yixiang; Damm, Wolfgang; Halgren, Thomas A.; Kaminski, George A.; Zhang, Linda Y.; Friesner, Richard A.
- Book ID
- 120068068
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 122 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1549-9618
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## Abstract We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic‐size systems. Employi
## Abstract Based on the AMBER polarizable model (ff02), we have reoptimized the parameters related to the main‐chain (Φ, Ψ) torsion angles by fitting to the Boltzmann‐weighted average quantum mechanical (QM) energies of the important regions (i.e., β, P~II~, α~R~, and α~L~ regions). Following the