Affiliations 

  • 1 Zhejiang Provincial Key Laboratory of Media Biology and Pathogenic Control, Central Laboratory, The First Affiliated Hospital of Huzhou University, Huzhou 313000, Zhejiang, PR China
  • 2 Department of Orthopaedics and Traumatology, Faculty of Medicine, Universiti Kebangsaan Malaysia(UKM), Kuala Lumpur, Malaysia
  • 3 College of Engineering, Al Ain University, Al Ain, United Arab Emirates
  • 4 Department of Mathematics, College of Sciences, King Khalid University, Abha 61413, Saudi Arabia
  • 5 Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Iraq
  • 6 Department of Chemical and Process Engineering, Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia (UKM), 43600 Bangi, Selangor, Malaysia
  • 7 Department of Mathematics, Faculty of Arts and Sciences, Cankaya University, Ankara, Turkey
  • 8 Department of Mechanical Engineering, Sapienza University of Rome, Rome, Italy
J Mol Liq, 2021 Nov 01;341:117430.
PMID: 34483415 DOI: 10.1016/j.molliq.2021.117430

Abstract

The coronavirus pandemic is caused by intense acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Identifying the atomic structure of this virus can lead to the treatment of related diseases in medical cases. In the current computational study, the atomic evolution of the coronavirus in an aqueous environment using the Molecular Dynamics (MD) approach is explained. The virus behaviors by reporting the physical attributes such as total energy, temperature, potential energy, interaction energy, volume, entropy, and radius of gyration of the modeled virus are reported. The MD results indicated the atomic stability of the simulated virus significantly reduced after 25.33 ns. Furthermore, the volume of simulated virus changes from 182397 Å3 to 372589 Å3 after t = 30 ns. This result shows the atomic interaction between various atoms in coronavirus structure decreases in the vicinity of H2O molecules. Numerically, the interaction energy between virus and aqueous environment converges to -12387 eV and -251 eV values in the initial and final time steps of the MD study procedure, respectively.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.