Simulations of pH and thermal effects on SARS-CoV-2 spike glycoprotein

Simulations of pH and thermal effects on SARS-CoV-2 spike glycoprotein

We performed triplicate and long-time all-atom molecular dynamics simulations to investigate the structures and dynamics of the SARS-CoV-2 spike glycoprotein (S-protein) for a broad range of pH = 1 through 11 and temperatures of 3°C through 75°C. This study elucidates the complex interplay between p...

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Bibliographic Details
Main Authors: Ziyuan Niu, Georgios Kementzidis, Miriam Rafailovich, Marcia Simon, Evangelos Papadopoulos, Bertal H. Aktas, Yuefan Deng
Format: Article
Language:English
Published: Frontiers Media S.A. 2025-02-01
Series:Frontiers in Molecular Biosciences
Subjects:
SARS-CoV-2
spike protein
AAMD
pH solvent
thermal conditions
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2025.1545041/full
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