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Journal of Chemical Theory and Computation|May 2, 2018
Estimating Atomic Contributions to Hydration and Binding Using Free Energy PerturbationBenedict W J Irwin, David J HugginsJournal of Chemical Theory and Computation|August 1, 2024
BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy CalculationsGermano Heinzelmann, David J Huggins, Michael K GilsonJournal of Chemical Theory and Computation|February 21, 2014
Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction SurfaceDavid J Huggins, May Marsh, Mike C PayneJournal of Chemical Information and Modeling|December 1, 2025
Relative BAT: An Automated Tool for Relative Binding Free Energy Calculations by the Separated Topologies ApproachGermano Heinzelmann, David J Huggins, Michael K GilsonJournal of Physics. Condensed Matter : an Institute of Physics Journal|July 2, 2016
Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sitesSinisa Vukovic, Paul E Brennan, David J HugginsProteins|October 3, 2008
Evaluation of an inverse molecular design algorithm in a model binding siteDavid J Huggins, Michael D Altman, Bruce TidorAngewandte Chemie (International Ed. in English)|July 12, 2024
Indazole to 2-Cyanoindole Scaffold Progression for Mycobacterial Lipoamide Dehydrogenase Inhibitors Achieves Extended Target Residence Time and Improved Antibacterial ActivityShan Sun, John Ginn, Tomasz Kochanczyk, et al.Journal of Chemical Information and Modeling|August 17, 2018
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural PropertiesAlexander D Wade, Lee-Ping Wang, David J HugginsACS Chemical Biology|January 26, 2011
Rational methods for the selection of diverse screening compoundsDavid J Huggins, Ashok R Venkitaraman, David R SpringJournal of Chemical Information and Modeling|May 4, 2019
Computational Fluorine Scanning Using Free-Energy PerturbationAlexander D Wade, Andrea Rizzi, Yuanqing Wang, et al.Pageof 78