生物学
Application of the Protein-specific Polarized Charge on HIV-1 Protease-inhibitor Binding Free Enengy
Molecular dynamics simulations are carried out to study the binding of the inhibitor to HIV-1 protease for up to 10 ns using the standard AMBER force field and polarized protein-specific charge(PPC),The binding free energy was calculated by MM/PBSA method.PPC is derived from quantum mechanical calculation for protein in solution and therefore it includes electronic polarization effect.our results show that the binding free energy calculated by the PPC charge is closer to the experimental energy than the calculated free energy of the AMBER force field.
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2017年第九届全国青年计算物理学术会议论文集
2017年
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