Accelerated Structural Prediction of Flexible Protein-Ligand Complexes: The SLICE Method
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DOI: 10.1021/acs.jcim.9b00688
Abstract: Using existing and academically available software, we present a new method for the structural prediction of binding events containing flexible protein targets. SLICE (Selective Ligand-Induced Conformational Ensemble) combines opportunistic stochastic jumps of ligand position with… read more here.
Keywords: protein; flexible protein; host; ligand ... See more keywords
Absolute Binding Free Energy Calculations for Highly Flexible Protein MDM2 and Its Inhibitors
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DOI: 10.3390/ijms21134765
Abstract: Reliable prediction of binding affinities for ligand-receptor complex has been the primary goal of a structure-based drug design process. In this respect, alchemical methods are evolving as a popular choice to predict the binding affinities… read more here.
Keywords: energy; binding free; flexible protein; highly flexible ... See more keywords