Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

ANISIMOV, VICTOR M.; BUGAENKO, V.L.; CAVASOTTO, CLAUDIO N.

Chemphyschem

WILEY-V C H VERLAG GMBH

Año: 2009 vol. 10 p. 3194 - 3196

1439-4235

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.