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Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution
Author(s) -
Anisimov Victor M.,
Bugaenko Vladislav L.,
Cavasotto Claudio N.
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900535
Subject(s) - chemical physics , molecular dynamics , charge (physics) , aqueous solution , quantum , chemistry , ubiquitin , dynamics (music) , polarization (electrochemistry) , computational chemistry , nanotechnology , materials science , physics , quantum mechanics , biochemistry , acoustics , gene
Biomolecular simulations: 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.