Long‐time scale simulations of virus‐like particles from three human‐norovirus strains

Agnieszka Lipska; Adam Sieradzan; Cezary Czaplewski; Andrea D. Lipińska; Krzysztof Ocetkiewicz; Jerzy Proficz; Paweł Czarnul; Henryk Krawczyk; Józef Liwo

doi:10.1002/jcc.27087

Long‐time scale simulations of virus‐like particles from three human‐norovirus strains

Abstract

The dynamics of the virus like particles (VLPs) corresponding to the GII.4 Houston, GII.2 SMV, and GI.1 Norwalk strains of human noroviruses (HuNoV) that cause gastroenteritis was investigated by means of long-time (about 30 μs in the laboratory timescale) molecular dynamics simulations with the coarse-grained UNRES force field. The main motion of VLP units turned out to be the bending at the junction between the P1 subdomain (that sits in the VLP shell) and the P2 subdomain (that protrudes outside) of the major VP1 protein, this resulting in a correlated wagging motion of the P2 subdomains with respect to the VLP surface. The fluctuations of the P2 subdomain were found to be more pronounced and the P2 domain made a greater angle with the normal to the VLP surface for the GII.2 strain, which could explain the inability of this strain to bind the histo-blood group antigens (HBGAs).

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Authors (9)

Agnieszka Lipska dr inż.
Adam Sieradzan dr hab.
- Academic Computer Centre TASK
- Gdańsk University of Technology
Cezary Czaplewski prof. dr hab.
- Academic Computer Centre TASK
- Gdańsk University of Technology
Andrea D. Lipińska
- Laboratory of Virus Molecular Biology, Intercollegiate Faculty of Biotechnology, University of Gdańsk and Medical University of Gdańsk, Fahrenheit Union of Universities in Gdańsk, Gdańsk, Poland
Krzysztof Ocetkiewicz dr inż.
Jerzy Proficz dr hab. inż.
Paweł Czarnul dr hab. inż.
Henryk Krawczyk prof. dr hab. inż.
- Academic Computer Centre TASK
- Gdańsk University of Technology
Józef Liwo prof. dr hab.
- Academic Computer Centre TASK
- Gdańsk University of Technology

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Articles

Type:

artykuły w czasopismach

Published in:

JOURNAL OF COMPUTATIONAL CHEMISTRY no. 44, pages 1470 - 1483,
ISSN: 0192-8651

Language:

English

Publication year:

2023

Bibliographic description:

Lipska A., Sieradzan A., Czaplewski C., Lipińska A. D., Ocetkiewicz K., Proficz J., Czarnul P., Krawczyk H., Liwo J.: Long‐time scale simulations of virus‐like particles from three human‐norovirus strains// JOURNAL OF COMPUTATIONAL CHEMISTRY -Vol. 44,iss. 16 (2023), s.1470-1483

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