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Article

Grand canonical free-energy calculations of protein-ligand binding.

Journal of chemical information and modeling - 1 Apr 2009

Clark Matthew, Meshkat Sia, Wiseman Jeffrey S

Abstract excerpt

The principles behind the computation of protein-ligand binding free energies by Monte Carlo simulation in the Grand Canonical Ensemble are described in detail, and two variations of the calculation are presented. The computation can be performed by bathing a protein binding site either with ligand images that interact with each other or with ligand images that pass through each other. The second method is...

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PMID: 19309088
DOI: 10.1021/ci8004397

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