Charge transfer effects in the GroEL-GroES chaperonin tetramer in solution
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]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry B|
|01_Anisimov_Charge_transfer_effects_in_the_2012.pdf||3.85 MB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.