Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design

In this computational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction that activates the catalytic activity of SARS-CoV-2 main protease. The proton transfer thermodynamics is investigated for the apo ensyme (i.e., without any bound substrate or inhibitor) and in the presence of a inhibitor, N3, which was previously shown to covalently bind SARS-CoV-2 main protease..

Medienart:

Preprint

Erscheinungsjahr:

2021

Erschienen:

2021

Enthalten in:

chemRxiv.org - (2021) vom: 18. Nov. Zur Gesamtaufnahme - year:2021

Sprache:

Englisch

Beteiligte Personen:

Zanetti-Polzi, Laura [VerfasserIn]
Smith, Micholas [VerfasserIn]
Chipot, Chris [VerfasserIn]
Gumbart, James C. [VerfasserIn]
Lynch, Diane L. [VerfasserIn]
Pavlova, Anna [VerfasserIn]
Smith, Jeremy C. [VerfasserIn]
Daidone, Isabella [VerfasserIn]

Links:

Volltext [kostenfrei]

Themen:

540
Chemistry

doi:

10.26434/chemrxiv.13200227

funding:

Förderinstitution / Projekttitel:

PPN (Katalog-ID):

XCH01929414X