David J. Huggins

Publication Activity (10 Years)

Years Active: 2010-2024
Publications (10 Years): 6

Top Topics

Belief Propagation

Distribution Function

Structural Properties

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

Shan Sun, Makoto Fushimi, Thomas Rossetti, Navpreet Kaur, Jacob Ferreira, Michael Miller, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Lonny R. Levin, Jochen Buck, Robert W. Myers, Stacia Kargman, Nigel Liverton, Peter T. Meinke, David J. Huggins
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation". J. Chem. Inf. Model. 64 (3) (2024)
Shan Sun, Makoto Fushimi, Thomas Rossetti, Navpreet Kaur, Jacob Ferreira, Michael Miller, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Lonny R. Levin, Jochen Buck, Robert W. Myers, Stacia Kargman, Nigel Liverton, Peter T. Meinke, David J. Huggins
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation. J. Chem. Inf. Model. 63 (9) (2023)
Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David J. Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. J. Chem. Inf. Model. 63 (10) (2023)
Alexander D. Wade, David J. Huggins
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method. J. Chem. Inf. Model. 60 (11) (2020)
Alexander D. Wade, Andrea Rizzi, Yuanqing Wang, David J. Huggins
Computational Fluorine Scanning Using Free-Energy Perturbation. J. Chem. Inf. Model. 59 (6) (2019)
Alexander D. Wade, Lee-Ping Wang, David J. Huggins
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties. J. Chem. Inf. Model. 58 (9) (2018)
David J. Huggins
-nearest neighbors algorithm for entropy estimation. J. Comput. Chem. 35 (5) (2014)
Kamran Haider, David J. Huggins
Combining Solvent Thermodynamic Profiles with Functionality Maps of the Hsp90 Binding Site to Predict the Displacement of Water Molecules. J. Chem. Inf. Model. 53 (10) (2013)
David J. Huggins
Benchmarking the thermodynamic analysis of water molecules around a model beta sheet. J. Comput. Chem. 33 (15) (2012)
David J. Huggins, Grahame J. McKenzie, Daniel D. Robinson, Ana J. Narváez, Bryn Hardwick, Meredith Roberts-Thomson, Ashok R. Venkitaraman, Guy H. Grant, Mike C. Payne
Computational Analysis of Phosphopeptide Binding to the Polo-Box Domain of the Mitotic Kinase PLK1 Using Molecular Dynamics Simulation. PLoS Comput. Biol. 6 (8) (2010)