Fast and accurate determination of the relative binding affinities of small compounds to HIV-1 protease using non-equilibrium work.
作者： Son Tung Ngo , Huynh Minh Hung , Minh Tho Nguyen
DOI: 10.1002/JCC.24502
关键词:
摘要: The fast pulling ligand (FPL) out of binding cavity using non-equilibrium molecular dynamics (MD) simulations was demonstrated to be a rapid, accurate and low CPU demand method for the determination relative affinities large number HIV-1 protease (PR) inhibitors. In this approach, is pulled protein external harmonic forces, work force corresponds affinity PR inhibitor. correlation coefficient between experimental free energy R=-0.95 shows that FPL results are in good agreement with experiment. It thus easier rank inhibitors, have similar because mean error bar amounts δW=7%. nature discovered approach. © 2016 Wiley Periodicals, Inc.
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