biostudies-literatureGuo HHDeanship of Scientific Research, King Faisal University117430https://www.ebi.ac.uk/biostudies/studies/S-EPMC8408050biostudies-literatureUnknown341The 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.Journal of molecular liquidsThe investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H₂O molecules via molecular dynamics approach.PMC8408050GRP/342/42Mohammad Sajadi SGuo HHGhaemi FYazid Bajuri MAlrabaiah HMuhammad TBaleanu DKarimipour AfalseThe investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H₂O molecules via molecular dynamics approach.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.2021-01-01T00:00:00Z2021 Nov2025-05-29T19:02:29.841Z2022-02-11T12:29:37.837ZS-EPMC84080503448341510.1016/j.molliq.2021.117430