Long‐time scale simulations of virus‐like particles from three human‐norovirus strains - Publikacja - MOST Wiedzy

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

Abstrakt

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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Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
artykuły w czasopismach
Opublikowano w:
JOURNAL OF COMPUTATIONAL CHEMISTRY nr 44, strony 1470 - 1483,
ISSN: 0192-8651
Język:
angielski
Rok wydania:
2023
Opis bibliograficzny:
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
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1002/jcc.27087
Źródła finansowania:
Weryfikacja:
Politechnika Gdańska

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