【摘 要】
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We develop a new method for exploring multidimensional free energy surfaces(FESs)of ligand-protein interaction systems named Adaptive Metadynamic Binding.In this method,the free energy surface is reco
【机 构】
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College of Chemistry and Molecular Engineering,Peking University
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We develop a new method for exploring multidimensional free energy surfaces(FESs)of ligand-protein interaction systems named Adaptive Metadynamic Binding.In this method,the free energy surface is reconstructed by subtraction and addition of a history-dependent Gaussian potential as a function of Cartesian coordinates.A uniform subtraction which decreases the FES guarantees the motion of a ligand is confined to a certain space,a receptor surface or an enzyme catalytic site,for example.And an adaptive addition fills the minima in the FES.Asymptotically the FES is opposite to the bias deposited.We show that the new method achieves an efficient specific interaction site exploration.
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