A. V. Kozintsev

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We present a novel method to estimate the contributions of translational and rotational entropy to protein-ligand binding affinity. The method is based on estimates of the configurational integral through the sizes of clusters obtained from multiple docking positions. Cluster sizes are defined as the intervals of variation of center of ligand mass and Euler(More)
We present two novel methods to predict native protein-ligand binding positions. Both methods identify the native binding position as the most probable position corresponding to a maximum of a probability distribution function (PDF) of possible binding positions in a protein active site. Possible binding positions are the origins of clusters composed, on(More)
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