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David J Huggins

Showing results (21-30 of 65) with videos related to

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Journal 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 Gilson
Journal 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 Payne
Journal 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 Gilson
Journal 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 Huggins
Proteins|October 3, 2008
Evaluation of an inverse molecular design algorithm in a model binding siteDavid J Huggins, Michael D Altman, Bruce Tidor
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 Huggins
ACS Chemical Biology|January 26, 2011
Rational methods for the selection of diverse screening compoundsDavid J Huggins, Ashok R Venkitaraman, David R Spring
Journal of Chemical Information and Modeling|May 4, 2019
Computational Fluorine Scanning Using Free-Energy PerturbationAlexander D Wade, Andrea Rizzi, Yuanqing Wang, et al.
The Journal of Physical Chemistry. B|April 27, 2019
Large-Scale Study of Hydration Environments through Hydration SitesBenedict W J Irwin, Sinisa Vukovic, Michael C Payne, et al.
Chemistry & Biology|June 20, 2015
Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein InteractionsLuca Laraia, Grahame McKenzie, David R Spring, et al.
Pageof 7

Showing results (21-30 of 65) with videos related to

Sort By:
Pageof 7
Journal 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 Gilson
Journal 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 Payne
Journal 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 Gilson
Journal 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 Huggins
Proteins|October 3, 2008
Evaluation of an inverse molecular design algorithm in a model binding siteDavid J Huggins, Michael D Altman, Bruce Tidor
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 Huggins
ACS Chemical Biology|January 26, 2011
Rational methods for the selection of diverse screening compoundsDavid J Huggins, Ashok R Venkitaraman, David R Spring
Journal of Chemical Information and Modeling|May 4, 2019
Computational Fluorine Scanning Using Free-Energy PerturbationAlexander D Wade, Andrea Rizzi, Yuanqing Wang, et al.
The Journal of Physical Chemistry. B|April 27, 2019
Large-Scale Study of Hydration Environments through Hydration SitesBenedict W J Irwin, Sinisa Vukovic, Michael C Payne, et al.
Chemistry & Biology|June 20, 2015
Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein InteractionsLuca Laraia, Grahame McKenzie, David R Spring, et al.
Pageof 7