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The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach

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dc.contributor.author Guo, Hui-Hui
dc.contributor.author Yazid Bajuri, Mohd
dc.contributor.author Alrabaiah, Hussam
dc.contributor.author Muhammad, Taseer
dc.contributor.author Mohammad, Sajadi S.
dc.contributor.author Ghaemi, Ferial
dc.contributor.author Baleanu, Dumitru
dc.contributor.author Karimipour, Arash
dc.date.accessioned 2023-02-08T11:06:26Z
dc.date.available 2023-02-08T11:06:26Z
dc.date.issued 2021-11-01
dc.identifier.citation Guo, Hui-Hui...et al. (2021). "The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach", Journal of Molecular Liquids, Vol. 341. tr_TR
dc.identifier.issn 0167-7322
dc.identifier.uri http://hdl.handle.net/20.500.12416/6131
dc.description.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. tr_TR
dc.language.iso eng tr_TR
dc.relation.isversionof 10.1016/j.molliq.2021.117430 tr_TR
dc.rights info:eu-repo/semantics/openAccess tr_TR
dc.subject Aqueous Environment tr_TR
dc.subject Atomic Stability tr_TR
dc.subject Coronavirus tr_TR
dc.subject Molecular Dynamic Simulation tr_TR
dc.subject Standard Condition tr_TR
dc.title The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach tr_TR
dc.type article tr_TR
dc.relation.journal Journal of Molecular Liquids tr_TR
dc.contributor.authorID 56389 tr_TR
dc.identifier.volume 341 tr_TR
dc.contributor.department Çankaya Üniversitesi, Fen - Edebiyat Fakültesi, Matematik Bölümü tr_TR


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