Quantum mechanical dynamics of charge transfer in ubiquitin in aqueous solution

Victor M. Anisimov; Vladislav L. Bugaenko; Claudio N. Cavasotto

doi:10.1002/cphc.200900535

Quantum mechanical dynamics of charge transfer in ubiquitin in aqueous solution

Victor M. Anisimov, Vladislav L. Bugaenko, Claudio N. Cavasotto

Research output: Contribution to journal › Article › peer-review

Abstract

Quantum mechanical molecular dynamics simulations of ubiquitin in a fully solvated environment are performed to study both the dynamics of charge transfer and polarization effects. The simulations predict realistic boundaries for protein-to-water charge transfer and reveal synchronous charging and recharging of salt bridges as well as the ability of nonpolar residues to hold large excess charge.

Original language	English (US)
Pages (from-to)	3194-3196
Number of pages	3
Journal	ChemPhysChem
Volume	10
Issue number	18
DOIs	https://doi.org/10.1002/cphc.200900535
State	Published - Dec 21 2009
Externally published	Yes

Keywords

Biophysics
Charge transfer
Molecular dynamics
Quantum chemistry
Semiempirical calculations

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

Online availability

10.1002/cphc.200900535

Library availability

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AU - Cavasotto, Claudio N.

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KW - Molecular dynamics

KW - Quantum chemistry

KW - Semiempirical calculations

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Quantum mechanical dynamics of charge transfer in ubiquitin in aqueous solution

Abstract

Keywords

ASJC Scopus subject areas

Online availability

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