Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease : Implications for Catalysis and Inhibitor Design
In this comutational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction the 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.
| Errataetall: |
UpdateIn: J Phys Chem Lett. 2021 Apr 26;:4195-4202. - PMID 33900080 |
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| Medienart: |
E-Artikel |
| Erscheinungsjahr: |
2020 |
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| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - year:2020 |
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| Enthalten in: |
ChemRxiv : the preprint server for chemistry - (2020) vom: 06. Nov. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Zanetti-Polzi, Laura [VerfasserIn] |
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| Links: |
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| Themen: |
Computational Chemistry |
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| Anmerkungen: |
Date Revised 16.02.2024 published: Electronic UpdateIn: J Phys Chem Lett. 2021 Apr 26;:4195-4202. - PMID 33900080 Citation Status PubMed-not-MEDLINE |
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| doi: |
10.26434/chemrxiv.13200227.v1 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM317674242 |
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| 500 | |a UpdateIn: J Phys Chem Lett. 2021 Apr 26;:4195-4202. - PMID 33900080 | ||
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| 520 | |a In this comutational work a hybrid quantum mechanics/molecular mechanics approach, the MD-PMM approach, is used to investigate the proton transfer reaction the 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 | ||
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| 700 | 1 | |a Lynch, Diane L |e verfasserin |4 aut | |
| 700 | 1 | |a Pavlova, Anna |e verfasserin |4 aut | |
| 700 | 1 | |a Smith, Jeremy C |e verfasserin |4 aut | |
| 700 | 1 | |a Daidone, Isabella |e verfasserin |4 aut | |
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