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The Resting State of VCPO.pdf (2.39 MB)

Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

preprint
revised on 05.01.2020, 10:54 and posted on 07.01.2020, 05:03 by Gregory Anderson, Raghu Nath Behera, Ravi V. Gomatam

Funding

This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

History

Email Address of Submitting Author

ganderson@bvinst.edu

Institution

Bhaktivedanta Institute

Country

USA

ORCID For Submitting Author

0000-0001-9483-4820

Declaration of Conflict of Interest

no conflict of interest

Version Notes

version 11: Results from calculations with a QM Region consisting of 13 residues are reported. Secondly only relative energies of the same protonation state can be compared.

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