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Charge transfer effects in the GroEL-GroES chaperonin tetramer in solution

Anisimov, Victor M; Bliznyuk, Andrei


In this work, we present the results of a large-scale, semiempirical LocalSCF quantum mechanical study of GroEL-GroES chaperonin in solution containing 2-481-723 atoms. We find that large biological systems exhibit strong quantum mechanical character, the extent of which was not previously known. Our data show that protein transfers -743 electron units of charge to solvent, which is not described by classical force fields. Contrary to the commonly held belief, which is based on classical...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp211385e


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