David J. Huggins
Affiliations: | Cavendish Laboratory | University of Cambridge, Cambridge, England, United Kingdom |
Area:
Statistical Thermodynamics, Hydration, Computational Biology, Protein-protein Interactions, Drug DiscoveryWebsite:
http://www.tcm.phy.cam.ac.uk/~djh210/Google:
"David Huggins"Mean distance: 8.55 | S | N | B | C | P |
Parents
Sign in to add mentor| W. Graham Richards | grad student | Oxford | |
| Mike C. Payne | post-doc | (Physics Tree) | |
| Bruce Tidor | post-doc | MIT |
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Publications
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| Chen W, Cui D, Jerome SV, et al. (2023) Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of Chemical Information and Modeling |
| Sun S, Fushimi M, Rossetti T, et al. (2023) Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation. Journal of Chemical Information and Modeling |
| Sun S, Huggins DJ. (2022) Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations. Frontiers in Molecular Biosciences. 9: 972162 |
| Huggins DJ. (2022) Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations. Journal of Chemical Theory and Computation. 18: 2616-2630 |
| Huggins DJ. (2020) Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2. Journal of Molecular Graphics & Modelling. 100: 107710 |
| Wade AD, Huggins DJ. (2020) Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method. Journal of Chemical Information and Modeling |
| Balbach M, Fushimi M, Huggins DJ, et al. (2020) Optimization of lead compounds into on-demand, non-hormonal contraceptives: leveraging a public-private drug discovery institute collaboration. Biology of Reproduction |
| Sharma P, Mahen R, Rossmann M, et al. (2019) A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation. Scientific Reports. 9: 15930 |
| Wade AD, Huggins DJ. (2019) Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method. Journal of Chemical Theory and Computation |
| Wade AD, Rizzi A, Wang Y, et al. (2019) Computational Fluorine Scanning Using Free-Energy Perturbation. Journal of Chemical Information and Modeling |