Moscow University Chemistry Bulletin Vol. 51, No. 6, P. 427 (2010)

A. V. Nemukhin, B. L. Grigorenko, I. V. Polyakov, D. I. Morozov, M. G. Khrenova

Algorithms of the flexible effective fragments for modeling transformations in active sites of enzymes

Abstract

We discuss the algorithms and computer implementations of the combined method of quantum mechanics – molecular mechanics in the version of flexible effective fragments actively utilized for calculations of energy profiles of enzymatic reactions.

Moscow University Chemistry Bulletin.
2010, Vol. 51, No. 6, P. 427

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