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Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin

Alessandra Villa, Ronen Zangi, Gilles Pieffet, Alan E. Mark. Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin. Journal of Computer-Aided Molecular Design, 17(10):673-686, 2003.

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