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All-atom empirical potential for molecular modeling and dynamics studies of proteins.
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ProBiS-2012: web server and web services for detection of structurally similar binding sites in proteins.
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Computational drug design targeting protein-protein interactions.
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Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations.
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Avoiding the van der Waals endpoint problem using serial atomic insertion.
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Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration.
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