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2 articles related to "Qmmm Md"

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Articles

Original Research

Published on 23 Oct 2017

The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study

in Theoretical and Computational Chemistry

Manuel Hitzenberger
Daniela Schuster
Thomas S. Hofer

Frontiers in Chemistry

doi 10.3389/fchem.2017.00076

10,028 views
20 citations

Original Research

Published on 09 Jul 2021

Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase

in Theoretical and Computational Chemistry

Yuzhuang Fu
Fangfang Fan
Yuwei Zhang
Binju Wang
Zexing Cao

Frontiers in Chemistry

doi 10.3389/fchem.2021.706959

5,284 views
14 citations