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- Nov 24, 2015
Accurate Binding Free Energy Predictions in Fragment Optimization
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Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors
Wang, et al. J. Chem. Theory Comput., 2013, 9, 1282-1293- Publication
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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Wang, et al. J. Am. Chem. Soc., 2015, 137 (7), 2695-2703- Publication
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On the Rational Design of Zeolite Clusters
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Improving the prediction of absolute solvation free energies using the next generation OPLS force field
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- Sep 8, 2015
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
Shivakumar, et al. J. Chem. Theory Comput., 2010, 6, 1509-1519Latest insights from Extrapolations blog
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