Study of Charge Transfer in Ubiquitin in Aqueous Solution

CAVASOTTO, CLAUDIO N.; ANISIMOV, VICTOR M.

Barcelona

Congreso; XXVth Anniversary of the Theoretical Chemistry Network in Catalunya; 2009

The effect of protein:water intermolecular charge transfer was studied in ubiquitin using semiempirical quantum-mechanical molecular dynamics in a fully solvated environment. Our calculations predicted -0.5 electron units charge transfer from protein ubiquitin to water, in good agreement available HF/6-31G* results.  The magnitude of the charge transfer increases with the number of ionized units present in the system. The presented quantum-mechanical molecular dynamics approach provides a general methodology for the computational study of biomacromolecules in explicit solvent, thus directly accounting for the effects of charge transfer and polarization.