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

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Title: Long‐time scale simulations of virus‐like particles from three human‐norovirus strains.
Authors: Lipska, Agnieszka G.1 (AUTHOR), Sieradzan, Adam K.1,2 (AUTHOR), Czaplewski, Cezary1,2 (AUTHOR), Lipińska, Andrea D.3 (AUTHOR), Ocetkiewicz, Krzysztof M.1 (AUTHOR), Proficz, Jerzy1 (AUTHOR), Czarnul, Paweł4 (AUTHOR), Krawczyk, Henryk1,4 (AUTHOR), Liwo, Adam1,2 (AUTHOR) adam.liwo@ug.edu.pl
Source: Journal of Computational Chemistry. 6/15/2023, Vol. 44 Issue 16, p1470-1483. 14p.
Subjects: Virus-like particles, Noroviruses, Molecular dynamics, Surface strains, Gastroenteritis
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). [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Long‐time scale simulations of virus‐like particles from three human‐norovirus strains.
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  Data: <searchLink fieldCode="AR" term="%22Lipska%2C+Agnieszka+G%2E%22">Lipska, Agnieszka G.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Sieradzan%2C+Adam+K%2E%22">Sieradzan, Adam K.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Czaplewski%2C+Cezary%22">Czaplewski, Cezary</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lipińska%2C+Andrea+D%2E%22">Lipińska, Andrea D.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ocetkiewicz%2C+Krzysztof+M%2E%22">Ocetkiewicz, Krzysztof M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Proficz%2C+Jerzy%22">Proficz, Jerzy</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Czarnul%2C+Paweł%22">Czarnul, Paweł</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Krawczyk%2C+Henryk%22">Krawczyk, Henryk</searchLink><relatesTo>1,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liwo%2C+Adam%22">Liwo, Adam</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> adam.liwo@ug.edu.pl</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 6/15/2023, Vol. 44 Issue 16, p1470-1483. 14p.
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  Data: <searchLink fieldCode="DE" term="%22Virus-like+particles%22">Virus-like particles</searchLink><br /><searchLink fieldCode="DE" term="%22Noroviruses%22">Noroviruses</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Surface+strains%22">Surface strains</searchLink><br /><searchLink fieldCode="DE" term="%22Gastroenteritis%22">Gastroenteritis</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: 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). [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/jcc.27087
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        Text: English
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        PageCount: 14
        StartPage: 1470
    Subjects:
      – SubjectFull: Virus-like particles
        Type: general
      – SubjectFull: Noroviruses
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Surface strains
        Type: general
      – SubjectFull: Gastroenteritis
        Type: general
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      – TitleFull: Long‐time scale simulations of virus‐like particles from three human‐norovirus strains.
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            – D: 15
              M: 06
              Text: 6/15/2023
              Type: published
              Y: 2023
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