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Polarizable Mean-Field Model of Water for Biological Simulations with AMBER and CHARMM Force Fields

✍ Scribed by Leontyev, Igor V.; Stuchebrukhov, Alexei A.


Book ID
111962118
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
625 KB
Volume
8
Category
Article
ISSN
1549-9618

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## Abstract Based on the AMBER polarizable model (ff02), we have reoptimized the parameters related to the main‐chain (Ξ¦, Ξ¨) torsion angles by fitting to the Boltzmann‐weighted average quantum mechanical (QM) energies of the important regions (i.e., Ξ², P~II~, Ξ±~R~, and Ξ±~L~ regions). Following the

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