Modern non-polarizable force fields diverge in modeling the enzyme–substrate complex of a canonical serine protease-Reference-Cited by-同舟云学术

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Modern non-polarizable force fields diverge in modeling the enzyme–substrate complex of a canonical serine protease

Published:2023 Issue:8 Volume:25 Page:6352-6361
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Belyaeva Julia¹²^ORCID,Zlobin Alexander³⁴^ORCID,Maslova Valentina¹³^ORCID,Golovin Andrey¹²³

Affiliation:

1. Faculty of Bioengineering and Bioinformatics, Lomonosov Moscow State University, 119991, Moscow, Russia

2. Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, 117997, Moscow, Russia

3. Sirius University of Science and Technology, 354340, Sochi, Russia

4. Belozersky Institute of Physico-Chemical Biology, Lomonosov Moscow State University, 119991, Moscow, Russia

Abstract

Significantly diverging results may be obtained while modeling the behavior of an enzyme–substrate complex with modern non-polarizable force fields.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05502C

Reference68 articles.

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3. Analysis of the SARS-CoV-2 spike protein glycan shield reveals implications for immune recognition

4. SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome

5. Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9

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