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Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 InhibitorsLingle Wang, Robert Abel, Yuqing Deng et al.|Journal of Chemical Theory and Computation|2013Cited by 221
Accurate Modeling of Scaffold Hopping Transformations in Drug DiscoveryLingle Wang, Robert Abel, Yuqing Deng et al.|Journal of Chemical Theory and Computation|2016Cited by 143
Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterizationThijs Beuming, Woody Sherman, Ye Che et al.|Proteins Structure Function and Bioinformatics|2011Cited by 133