Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease-Reference-Cited by-同舟云学术

Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease

Published:2021 Issue:11 Volume:23 Page:6746-6757
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Awoonor-Williams Ernest¹²³⁴^ORCID,Abu-Saleh Abd Al-Aziz A.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. Memorial University of Newfoundland

3. St. John's

4. Canada

Abstract

This work employs rigorous absolute binding free energy calculations and QM/MM methods to calculate the total binding energy of two recently crystallized peptidomimetic covalent inhibitors of the SARS-CoV-2 M^protarget.

Funder

Memorial University of Newfoundland

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00266J

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