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 |
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Erscheinungsjahr: |
2021 |
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Erschienen: |
2021 |
Enthalten in: |
chemRxiv.org - (2021) vom: 18. Nov. Zur Gesamtaufnahme - year:2021 |
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Sprache: |
Englisch |
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Beteiligte Personen: |
Zanetti-Polzi, Laura [VerfasserIn] |
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Links: |
Volltext [kostenfrei] |
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Themen: |
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doi: |
10.26434/chemrxiv.13200227 |
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funding: |
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Förderinstitution / Projekttitel: |
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PPN (Katalog-ID): |
XCH01929414X |
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700 | 1 | |a Gumbart, James C. |e verfasserin |4 aut | |
700 | 1 | |a Lynch, Diane L. |e verfasserin |4 aut | |
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700 | 1 | |a Smith, Jeremy C. |e verfasserin |4 aut | |
700 | 1 | |a Daidone, Isabella |e verfasserin |4 aut | |
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