Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling

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Standard

Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling. / Pezeshkian, Weria; Grunewald, Fabian; Narykov, Oleksandr; Lu, Senbao; Arkhipova, Valeria; Solodovnikov, Alexey; Wassenaar, Tsjerk A.; Marrink, Siewert J.; Korkin, Dmitry.

I: Structure, Bind 31, Nr. 4, 06.04.2023, s. 492-50.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Pezeshkian, W, Grunewald, F, Narykov, O, Lu, S, Arkhipova, V, Solodovnikov, A, Wassenaar, TA, Marrink, SJ & Korkin, D 2023, 'Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling', Structure, bind 31, nr. 4, s. 492-50. https://doi.org/10.1016/j.str.2023.02.006

APA

Pezeshkian, W., Grunewald, F., Narykov, O., Lu, S., Arkhipova, V., Solodovnikov, A., Wassenaar, T. A., Marrink, S. J., & Korkin, D. (2023). Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling. Structure, 31(4), 492-50. https://doi.org/10.1016/j.str.2023.02.006

Vancouver

Pezeshkian W, Grunewald F, Narykov O, Lu S, Arkhipova V, Solodovnikov A o.a. Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling. Structure. 2023 apr. 6;31(4):492-50. https://doi.org/10.1016/j.str.2023.02.006

Author

Pezeshkian, Weria ; Grunewald, Fabian ; Narykov, Oleksandr ; Lu, Senbao ; Arkhipova, Valeria ; Solodovnikov, Alexey ; Wassenaar, Tsjerk A. ; Marrink, Siewert J. ; Korkin, Dmitry. / Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling. I: Structure. 2023 ; Bind 31, Nr. 4. s. 492-50.

Bibtex

@article{427d57cebea84185891d8ad6920c7651,
title = "Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling",
abstract = "Despite tremendous efforts, the exact structure of SARS-CoV-2 and related betacoronaviruses remains elusive. SARS-CoV-2 envelope is a key structural component of the virion that encapsulates viral RNA. It is composed of three structural proteins, spike, membrane (M), and envelope, which interact with each other and with the lipids acquired from the host membranes. Here, we developed and applied an integrative multi -scale computational approach to model the envelope structure of SARS-CoV-2 with near atomistic detail, focusing on studying the dynamic nature and molecular interactions of its most abundant, but largely under-studied, M protein. The molecular dynamics simulations allowed us to test the envelope stability under different configurations and revealed that the M dimers agglomerated into large, filament-like, macromolec-ular assemblies with distinct molecular patterns. These results are in good agreement with current experi-mental data, demonstrating a generic and versatile approach to model the structure of a virus de novo.",
keywords = "RESPIRATORY SYNDROME CORONAVIRUS, PROTEIN-STRUCTURE PREDICTION, COARSE-GRAINED MODEL, FORCE-FIELD, STRUCTURE VALIDATION, SIMULATIONS, MEMBRANE, MOLPROBITY, INSIGHTS, SERVER",
author = "Weria Pezeshkian and Fabian Grunewald and Oleksandr Narykov and Senbao Lu and Valeria Arkhipova and Alexey Solodovnikov and Wassenaar, {Tsjerk A.} and Marrink, {Siewert J.} and Dmitry Korkin",
year = "2023",
month = apr,
day = "6",
doi = "10.1016/j.str.2023.02.006",
language = "English",
volume = "31",
pages = "492--50",
journal = "Structure",
issn = "0969-2126",
publisher = "Cell Press",
number = "4",

}

RIS

TY - JOUR

T1 - Molecular architecture and dynamics of SARS-CoV-2 envelope by integrative modeling

AU - Pezeshkian, Weria

AU - Grunewald, Fabian

AU - Narykov, Oleksandr

AU - Lu, Senbao

AU - Arkhipova, Valeria

AU - Solodovnikov, Alexey

AU - Wassenaar, Tsjerk A.

AU - Marrink, Siewert J.

AU - Korkin, Dmitry

PY - 2023/4/6

Y1 - 2023/4/6

N2 - Despite tremendous efforts, the exact structure of SARS-CoV-2 and related betacoronaviruses remains elusive. SARS-CoV-2 envelope is a key structural component of the virion that encapsulates viral RNA. It is composed of three structural proteins, spike, membrane (M), and envelope, which interact with each other and with the lipids acquired from the host membranes. Here, we developed and applied an integrative multi -scale computational approach to model the envelope structure of SARS-CoV-2 with near atomistic detail, focusing on studying the dynamic nature and molecular interactions of its most abundant, but largely under-studied, M protein. The molecular dynamics simulations allowed us to test the envelope stability under different configurations and revealed that the M dimers agglomerated into large, filament-like, macromolec-ular assemblies with distinct molecular patterns. These results are in good agreement with current experi-mental data, demonstrating a generic and versatile approach to model the structure of a virus de novo.

AB - Despite tremendous efforts, the exact structure of SARS-CoV-2 and related betacoronaviruses remains elusive. SARS-CoV-2 envelope is a key structural component of the virion that encapsulates viral RNA. It is composed of three structural proteins, spike, membrane (M), and envelope, which interact with each other and with the lipids acquired from the host membranes. Here, we developed and applied an integrative multi -scale computational approach to model the envelope structure of SARS-CoV-2 with near atomistic detail, focusing on studying the dynamic nature and molecular interactions of its most abundant, but largely under-studied, M protein. The molecular dynamics simulations allowed us to test the envelope stability under different configurations and revealed that the M dimers agglomerated into large, filament-like, macromolec-ular assemblies with distinct molecular patterns. These results are in good agreement with current experi-mental data, demonstrating a generic and versatile approach to model the structure of a virus de novo.

KW - RESPIRATORY SYNDROME CORONAVIRUS

KW - PROTEIN-STRUCTURE PREDICTION

KW - COARSE-GRAINED MODEL

KW - FORCE-FIELD

KW - STRUCTURE VALIDATION

KW - SIMULATIONS

KW - MEMBRANE

KW - MOLPROBITY

KW - INSIGHTS

KW - SERVER

U2 - 10.1016/j.str.2023.02.006

DO - 10.1016/j.str.2023.02.006

M3 - Journal article

C2 - 36870335

VL - 31

SP - 492

EP - 450

JO - Structure

JF - Structure

SN - 0969-2126

IS - 4

ER -

ID: 347302501