Determination of the absolute binding free energies of HIV-1 protease inhibitors using non-equilibrium molecular dynamics simulations
作者： Son Tung Ngo , Minh Tung Nguyen , Minh Tho Nguyen
DOI: 10.1016/J.CPLETT.2017.03.034
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摘要: Abstract The absolute binding free energy of an inhibitor to HIV-1 Protease (PR) was determined throughout evaluation the non-bonded interaction difference between two bound and unbound states surrounding molecules by fast pulling ligand (FPL) process using non-equilibrium molecular dynamics (NEMD) simulations. calculated terms help clarifying nature binding. Theoretical affinities are in good correlation with experimental data, R = 0.89 . paradigm used is able rank inhibitors having maximum ∼1.5 kcal/mol energies.
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