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

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

Based on the AMBER polarizable model (ff02), we have re-optimized the parameters related to the main-chain (Phi, Psi) torsion angles by fitting to the Boltzmann-weighted average quantum mechanical (QM) energies of the important regions (i.e., beta, P(II), alpha(R), and alpha(L) regions). Following t...

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 27(2006), 6 vom: 30. Apr., Seite 781-90
1. Verfasser: Wang, Zhi-Xiang (VerfasserIn)
Weitere Verfasser: Zhang, Wei, Wu, Chun, Lei, Hongxing, Cieplak, Piotr, Duan, Yong
Format: Aufsatz
Sprache:English
Veröffentlicht: 2006
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, N.I.H., Extramural Peptides Proteins