A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures
Molecular dynamics simulation was used to investigate the structure of the H2O molecule and its dynamical behaviour near an HIV (3LPU protein). This study simulated the atomic interaction between 3LPU protein and H2O molecules using a precise atomic arrangement. The interaction between 3LPU protein...
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| Format: | Article |
| Language: | English |
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Tsinghua University Press
2022-06-01
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| Series: | Nano Biomedicine and Engineering |
| Subjects: | |
| Online Access: | https://www.sciopen.com/article/10.5101/nbe.v14i2.p159-166 |
| _version_ | 1797673341972119552 |
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| author | Zahra Karimi Shokoufeh Heydaripour Rozita Farhadi Bita Farhadi Fariba Karami Moghadam Mohammad Omidi |
| author_facet | Zahra Karimi Shokoufeh Heydaripour Rozita Farhadi Bita Farhadi Fariba Karami Moghadam Mohammad Omidi |
| author_sort | Zahra Karimi |
| collection | DOAJ |
| description | Molecular dynamics simulation was used to investigate the structure of the H2O molecule and its dynamical behaviour near an HIV (3LPU protein). This study simulated the atomic interaction between 3LPU protein and H2O molecules using a precise atomic arrangement. The interaction between 3LPU protein and H2O molecules is influenced by temperature and pressure. According to our simulated findings, the amplitude of atomic oscillation increases as the atom's temperature rises to 400 K. As a result of this occurrence, the interatomic force of structures increases. As a result, as the temperature rises, the diffusion coefficient of H2O molecules into 3LPU protein changes from 0.421 to 0.861 μm2/ms. The dynamical behaviour of atomic structures is also influenced by pressure. The diffusion coefficient of H2O molecules into the 3LPU protein structure fell from 0.587 to 0.052 μm2/ms when the pressure of the simulated structures was increased from 0 to 4 bar. |
| first_indexed | 2024-03-11T21:44:07Z |
| format | Article |
| id | doaj.art-e9febd2444b646468e514810e5dbbebe |
| institution | Directory Open Access Journal |
| issn | 2150-5578 |
| language | English |
| last_indexed | 2024-03-11T21:44:07Z |
| publishDate | 2022-06-01 |
| publisher | Tsinghua University Press |
| record_format | Article |
| series | Nano Biomedicine and Engineering |
| spelling | doaj.art-e9febd2444b646468e514810e5dbbebe2023-09-26T11:05:25ZengTsinghua University PressNano Biomedicine and Engineering2150-55782022-06-0114215916610.5101/nbe.v14i2.p159-166A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic StructuresZahra Karimi0Shokoufeh Heydaripour1Rozita Farhadi2Bita Farhadi3Fariba Karami Moghadam4Mohammad Omidi5State key laboratory of Fine Chemicals, Department of Pharmaceutical Science, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, People's Republic of ChinaDepartment of Neurology, Kermanshah University of Medical Science, Kermanshah, IranHealth Center of Tuyserkan, Hamadan University of Medical Science, Hamadan, IranSchool of Physics & School of Microelectronics, Dalian University of Technology, Dalian 116023, People's Republic of ChinaKermanshah University of Medical Science, Kermanshah, IranSchool of Energy and Power Engineering, Dalian University of Technology, Dalian, People's Republic of ChinaMolecular dynamics simulation was used to investigate the structure of the H2O molecule and its dynamical behaviour near an HIV (3LPU protein). This study simulated the atomic interaction between 3LPU protein and H2O molecules using a precise atomic arrangement. The interaction between 3LPU protein and H2O molecules is influenced by temperature and pressure. According to our simulated findings, the amplitude of atomic oscillation increases as the atom's temperature rises to 400 K. As a result of this occurrence, the interatomic force of structures increases. As a result, as the temperature rises, the diffusion coefficient of H2O molecules into 3LPU protein changes from 0.421 to 0.861 μm2/ms. The dynamical behaviour of atomic structures is also influenced by pressure. The diffusion coefficient of H2O molecules into the 3LPU protein structure fell from 0.587 to 0.052 μm2/ms when the pressure of the simulated structures was increased from 0 to 4 bar.https://www.sciopen.com/article/10.5101/nbe.v14i2.p159-166molecular dynamics3lpu proteintemperaturepressuredynamical behaviour |
| spellingShingle | Zahra Karimi Shokoufeh Heydaripour Rozita Farhadi Bita Farhadi Fariba Karami Moghadam Mohammad Omidi A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures Nano Biomedicine and Engineering molecular dynamics 3lpu protein temperature pressure dynamical behaviour |
| title | A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures |
| title_full | A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures |
| title_fullStr | A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures |
| title_full_unstemmed | A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures |
| title_short | A Molecular Dynamic Approach to a Theory on the Dynamical Behaviour of HIV (3LPU Protein) - Water Molecules Interactions in Atomic Structures |
| title_sort | molecular dynamic approach to a theory on the dynamical behaviour of hiv 3lpu protein water molecules interactions in atomic structures |
| topic | molecular dynamics 3lpu protein temperature pressure dynamical behaviour |
| url | https://www.sciopen.com/article/10.5101/nbe.v14i2.p159-166 |
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