Identification of the functional states of human vitamin K epoxide reductase from molecular dynamics simulations

Chatron, Nolan; Chalmond, B.; Trouvé, Alain; Benoît, Éric; Caruel, Hervé; Lattard, Virginie; Tchertanov, Luba

doi:10.1039/c7ra07463h

Public

Identification of the functional states of human vitamin K epoxide reductase from molecular dynamics simulations

Published in RSC Advances • Jan 1, 2017

Authors:

Nolan Chatron

B. Chalmond

Alain Trouvé

Abstract

The functionally-related states of hVKORC1 predicted from MD conformations were assigned by probing their affinity to vitamin K and validated through analysis of its binding energy with VKAs.

Subject

Molecular dynamics

Epoxide

Chemistry

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