Michael K. Gilson
Affiliations: | 1994-2009 | Molecular and Cell Biology | University of Maryland, College Park, College Park, MD |
| 2010- | Skaggs School of Pharmacy and Pharmaceutical Sciences | University of California, San Diego, La Jolla, CA |
Area:
Statistical mechanics, molecular modeling, computer-aided drug design, chemical informaticsWebsite:
http://gilson.cloud.ucsd.edu/Google:
"michael k. gilson"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Barry H. Honig | grad student | 1983-1987 | Columbia | |
| (Theory of Electrostatic Interactions in Proteins.) | ||||
| J. Andrew McCammon | post-doc | 1991-1994 | University of Houston | |
Children
Sign in to add trainee| Ray Luo | grad student | UC Irvine (Neurotree) | |
| Xi Chen | grad student | 2001 | University of Maryland |
| Chia-en Chang | grad student | 2003 | University of Maryland |
| Sripriya Chellappan | grad student | 2007 | University of Maryland |
| Sandeep Somani | grad student | 2011 | University of Maryland |
| David R Slochower | post-doc | ||
| Crystal N. Nguyen | post-doc | 2010- | UCSD |
| Niel M. Henriksen | post-doc | 2013-2018 | UCSD |
BETA: Related publications
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Publications
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| Andrade B, Chen A, Gilson MK. (2024) Host-guest systems for the SAMPL9 blinded prediction challenge: phenothiazine as a privileged scaffold for binding to cyclodextrins. Physical Chemistry Chemical Physics : Pccp. 26: 2035-2043 |
| Setiadi J, Boothroyd S, Slochower DR, et al. (2023) Tuning Potential Functions to Host-Guest Binding Data. Journal of Chemical Theory and Computation |
| Grimm LM, Setiadi J, Tkachenko B, et al. (2023) The temperature-dependence of host-guest binding thermodynamics: experimental and simulation studies. Chemical Science. 14: 11818-11829 |
| Eckmann P, Sun K, Zhao B, et al. (2022) LIMO: Latent Inceptionism for Targeted Molecule Generation. Proceedings of Machine Learning Research. 162: 5777-5792 |
| Heinzelmann G, Gilson MK. (2021) Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation. Scientific Reports. 11: 1116 |
| Ben-Shalom IY, Lin Z, Radak BK, et al. (2020) Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations. Journal of Chemical Theory and Computation |
| Rizzi A, Jensen T, Slochower DR, et al. (2020) The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design |
| Parks CD, Gaieb Z, Chiu M, et al. (2020) D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. Journal of Computer-Aided Molecular Design |
| Kantonen SM, Muddana HS, Schauperl M, et al. (2020) Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters. Journal of Chemical Theory and Computation |
| Ben-Shalom IY, Lin C, Kurtzman T, et al. (2020) Equilibration of Buried Water Molecules to Enhance Protein-Ligand Binding Free Energy Calculations Biophysical Journal. 118: 144a |