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Zhi-Xiang Wang, Wei Zhang, Chun Wu, Hongxing Lei, Piotr Cieplak, Yong Duan, Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptidesJournal of Computational Chemistry(2006) 27(6) 781-790

Publisher: John Wiley and Sons
Year: 2006
Tongue: English
Weight: 55 KB
Volume: 27
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20418

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✦ Synopsis

Abstract

The original article to which this erratum refers was published in the Journal of Computational Chemistry J Comput Chem (2006)27&;par;6)781

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Strike a balance: Optimization of backbo

Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides

✍ Zhi-Xiang Wang; Wei Zhang; Chun Wu; Hongxing Lei; Piotr Cieplak; Yong Duan 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 641 KB

## 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