Molecular dynamics simulation was used to investigate the structure of the H_(2)O molecule and its dynamical behaviour near an HIV(3LPU protein).This study simulated the atomic interaction between 3LPU protein and H_(...Molecular dynamics simulation was used to investigate the structure of the H_(2)O molecule and its dynamical behaviour near an HIV(3LPU protein).This study simulated the atomic interaction between 3LPU protein and H_(2)O molecules using a precise atomic arrangement.The interaction between 3LPU protein and H_(2)O 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 H_(2)O molecules into 3LPU protein changes from 0.421 to 0.861μm^(2)/ms.The dynamical behaviour of atomic structures is also influenced by pressure.The diffusion coefficient of H_(2)O molecules into the 3LPU protein structure fell from 0.587 to 0.052μm^(2)/ms when the pressure of the simulated structures was increased from 0 to 4 bar.展开更多
文摘Molecular dynamics simulation was used to investigate the structure of the H_(2)O molecule and its dynamical behaviour near an HIV(3LPU protein).This study simulated the atomic interaction between 3LPU protein and H_(2)O molecules using a precise atomic arrangement.The interaction between 3LPU protein and H_(2)O 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 H_(2)O molecules into 3LPU protein changes from 0.421 to 0.861μm^(2)/ms.The dynamical behaviour of atomic structures is also influenced by pressure.The diffusion coefficient of H_(2)O molecules into the 3LPU protein structure fell from 0.587 to 0.052μm^(2)/ms when the pressure of the simulated structures was increased from 0 to 4 bar.
