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Michael K. Gilson

University of California System

83H-index
411Paper Count
3.0WCitation Count
Published Papers 154
Publication Date
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Relative BAT: An Automated Tool for Relative Binding Free Energy Calculations by the Separated Topologies Approach
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-12-01
err0
PREAI
errHeinzelmann, Germano; Huggins, David J.; Gilson, Michael K.
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The CASP 16 Experimental Protein–Ligand Datasets
errProteins: Structure, Function, and Bioinformatics
IF0
err2025-10-03
err0
PREAI
errAndreas Tosstorff; Markus G. Rudolph; Jörg Benz; Bernd Kuhn; Christian Kramer; May Sharpe; Chia-Ying Huang; Alexander Metz; Julien Hazemann; Daniel Ritz; Aengus Mac Sweeney; Michael K. Gilson
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Assessment of Pharmaceutical Protein-Ligand Pose and Affinity Predictions in CASP16
errPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
IF2.8
err2025-10-01
err0
errOAAI
errGilson, Michael K.; Eberhardt, Jerome; Skrinjar, Peter; Durairaj, Janani; Robin, Xavier; Kryshtafovych, Andriy
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Outside Front Cover: Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity
errAngewandte Chemie International Edition
IF0
err2025-08-05
err0
PREAI
errDr. Jeffry Setiadi; Priv.-Doz. Dr. Frank Biedermann; Prof. Dr. Werner M. Nau; Prof. Dr. Michael K. Gilson
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A Simple; Polarizable; Rigid; 3-Point Water Model Using the Direct Polarization Approximation
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-07
err0
PREAI
errLiangyue W. Drew; Michael K. Gilson
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Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity
errAngewandte Chemie International Edition
IF0
err2025-06-16
err0
PREAI
errDr. Jeffry Setiadi; Priv.-Doz. Dr. Frank Biedermann; Prof. Dr. Werner M. Nau; Prof. Dr. Michael K. Gilson
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The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-02-14
err0
PREAI
errKramer, Christian; Chodera, John; Damm-Ganamet, Kelly L.; Gilson, Michael K.; Guenther, Judith; Lessel, Uta; Lewis, Richard A.; Mobley, David; Nittinger, Eva; Pecina, Adam; Schapira, Matthieu; Walters, W. Patrick
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BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data
errNUCLEIC ACIDS RESEARCH
IF13.1
err2024-11-22
err1
errOAAI
errLiu, Tiqing; Hwang, Linda; Burley, Stephen K.; Nitsche, Carmen, I; Southan, Christopher; Walters, W. Patrick; Gilson, Michael K.
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BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations(vol 20, pg 6518, 2024)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-17
err1
errOAAI
errHeinzelmann, Germano; Huggins, David J.; Gilson, Michael K.
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errSave
BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-01
err5
errOAAI
errHeinzelmann, Germano; Huggins, David J.; Gilson, Michael K.
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errSave
Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-07-11
err4
PREAI
errGilson, Michael K.; Stewart, Lawrence E.; Potter, Michael J.; Webb, Simon P.
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errSave
Ligand-Based Compound Activity Prediction via Few-Shot Learning
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-07-01
err3
errOAAI
errEckmann, Peter; Anderson, Jake; Yu, Rose; Gilson, Michael K.
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errSave
Free Energy Density of a Fluid and Its Role in Solvation and Binding
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-03-27
err2
PREAI
errGilson, Michael K.; Kurtzman, Tom
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errSave
A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-01-19
err2
errOAAI
errWang, Liangyue; Schauperl, Michael; Mobley, David L.; Bayly, Christopher; Gilson, Michael K.
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errSave
Tuning Potential Functions to Host-Guest Binding Data
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-26
err4
PREAI
errSetiadi, Jeffry; Boothroyd, Simon; Slochower, David R.; Dotson, David L.; Thompson, Matthew W.; Wagner, Jeffrey R.; Wang, Lee-Ping; Gilson, Michael K.
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Structure-Activity Relationships, Tolerability and Efficacy of Microtubule-Active 1,2,4-Triazolo[1,5-a]pyrimidines as Potential Candidates to Treat Human African Trypanosomiasis
errCHEMMEDCHEM
IF3.4
err2023-07-24
err5
errOAAI
errMonti, Ludovica; Liu, Lawrence J.; Varricchio, Carmine; Lucero, Bobby; Alle, Thibault; Yang, Wenqian; Bem-Shalom, Ido; Gilson, Michael; Brunden, Kurt R.; Brancale, Andrea; Caffrey, Conor R.; Ballatore, Carlo
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Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-11
err76
errOAAI
errBoothroyd, Simon; Behara, Pavan Kumar; Madin, Owen C.; Hahn, David F.; Jang, Hyesu; Gapsys, Vytautas; Wagner, Jeffrey R.; Horton, Joshua T.; Dotson, David L.; Thompson, Matthew W.; Maat, Jessica; Gokey, Trevor; Wang, Lee-Ping; Cole, Daniel J.; Gilson, Michael K.; Chodera, John D.; Bayly, Christopher I.; Shirts, Michael R.; Mobley, David L.
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Development of Potent and Highly Selective Epoxyketone-Based Plasmodium Proteasome Inhibitors
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2023-03-06
err11
errOAAI
errAlmaliti, Jehad; Fajtova, Pavla; Calla, Jaeson; LaMonte, Gregory M.; Feng, Mudong; Rocamora, Frances; Ottilie, Sabine; Glukhov, Evgenia; Boura, Evzen; Suhandynata, Raymond T.; Momper, Jeremiah D.; Gilson, Michael K.; Winzeler, Elizabeth A.; Gerwick, William H.; O'Donoghue, Anthony J.
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The temperature-dependence of host-guest binding thermodynamics: experimental and simulation studies
errCHEMICAL SCIENCE
IF7.4
err2023-01-01
err3
errOAAI
errGrimm, Laura M.; Setiadi, Jeffry; Tkachenko, Boryslav; Schreiner, Peter R.; Gilson, Michael K.; Biedermann, Frank
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errSave
Absolute binding free energy calculations improve enrichment of actives in virtual compound screening
errSCIENTIFIC REPORTS
IF3.9
err2022-08-10
err23
errOAAI
errFeng, Mudong; Heinzelmann, Germano; Gilson, Michael K.
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Research Directions

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Co-authors
Cooperation Journals
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