Dr Michael K Gilson
Professor, U. C. San Diego
- AB Bioengineering, Harvard College, 1981
- PhD Biochemistry and Molecular Biophysics, Columbia University, 1988
- MD, Columbia University, 1989
- CARB Fellow (faculty), Center for Advanced Research in Biotechnology (now IBBR), Rockville, MD., 1994-2010
- Professor, Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, 2010-present
Appearances
DateApril 16, 2021The Open Force Field Initiative (OpenFF) is collaboration focused on the development of 1) extensible, open source toolkits for constructing, applying, and evaluating force fields; 2) the curation of public datasets necessary to build high-accuracy biomolecular force fields; and 3) the generation o…Presenter
Associate Professor, University of Colorado BoulderSpeakers
Professor, U. C. San DiegoJohn D. Chodera, PhDAssociate Member, Memorial Sloan Kettering Cancer CenterProfessor, UC Irvine
SESSION: COMP POSTER SESSION:Presenter
Speakers
DateAugust 23, 2021The mining minima algorithm for computing binding free energies has provided good correlations with experiment for a range of protein-ligand systems, along with enhanced computational throughput…Presenter
Professor, U. C. San DiegoSpeakers
Iowa State UniversityUniversity of Colorado Denver
DateAugust 24, 2021Ensemble docking is an inexpensive and widely used methodology to account for receptor flexibility in Structure-based virtual screening (SBVS). During the ensemble docking campaign, each ligand is docked to a set of rigid conformations of the target receptor…Presenter
CICESE-UNAMSpeakers
- DateMarch 20, 2022A small molecule drug typically works by binding a specific protein target, and tools to predict protein-small molecule binding affinities accurately and rapidly could greatly decrease the costs of drug discovery…
Presenter
Professor, U. C. San Diego - DateMarch 20, 2022Division/Committee: [PHYS] Division of Physical Chemistry
Organizer, Presiders
University of California, San DiegoProfessor, U. C. San DiegoUniversity of California - DateMarch 20, 2022Division/Committee: [PHYS] Division of Physical Chemistry
Organizer, Presiders
University of California, San DiegoProfessor, U. C. San DiegoUniversity of California - DateMarch 20, 2022The accurate prediction of protein-small molecule affinities is a central goal of computational chemistry…
Speakers
Presenter
Professor, U. C. San Diego - DateMarch 21, 2022Division/Committee: [PHYS] Division of Physical Chemistry
Organizer, Presiders
University of California, San DiegoProfessor, U. C. San DiegoUniversity of California - DateMarch 24, 2022Division/Committee: [PHYS] Division of Physical Chemistry
Organizer, Presiders
University of California, San DiegoProfessor, U. C. San DiegoUniversity of California - DateMarch 23, 2022Division/Committee: [PHYS] Division of Physical Chemistry
Organizer, Presiders
University of California, San DiegoProfessor, U. C. San DiegoUniversity of California - DateMarch 24, 2022Division/Committee: [PHYS] Division of Physical Chemistry
Organizer, Presiders
University of California, San DiegoProfessor, U. C. San DiegoUniversity of California - Simulation-based methods of estimating protein-ligand binding free energies are now widely used in drug discovery, due to their relatively good accuracy. However, their usefulness is still limited by persistent errors in their predictions and their heavy computational demands…
Presenter
Professor, U. C. San Diego - Simulation-based methods of estimating protein-ligand binding free energies are now widely used in drug discovery, due to their relatively good accuracy. However, their usefulness is still limited by persistent errors in their predictions and their heavy computational demands…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Rutgers UniversityBrooklyn CollegePurdue UnivUniv of MissouriSterling Professor of Chemistry, Yale UniversityResearch Fellow, CuriaUc Riverside Chem DeptProfessor, U. C. San Diego - Simulation-based methods of estimating protein-ligand binding free energies are now widely used in drug discovery, due to their relatively good accuracy. However, their usefulness is still limited by persistent errors in their predictions and their heavy computational demands…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Rutgers UniversityBrooklyn CollegePurdue UnivUniv of MissouriSterling Professor of Chemistry, Yale UniversityResearch Fellow, CuriaUc Riverside Chem DeptProfessor, U. C. San Diego - Simulation-based methods of estimating protein-ligand binding free energies are now widely used in drug discovery, due to their relatively good accuracy. However, their usefulness is still limited by persistent errors in their predictions and their heavy computational demands…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Rutgers UniversityBrooklyn CollegePurdue UnivUniv of MissouriSterling Professor of Chemistry, Yale UniversityResearch Fellow, CuriaUc Riverside Chem DeptProfessor, U. C. San Diego - DateMarch 26, 2023Simulation-based methods of estimating protein-ligand binding free energies are now widely used in drug discovery, due to their relatively good accuracy. However, their usefulness is still limited by persistent errors in their predictions and their heavy computational demands…
Presenter
Professor, U. C. San Diego - DateAugust 13, 2023Every year, enormous efforts are poured into the discovery of targeted small molecules for use as biological probes and as drugs for unmet medical needs…
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Professor, U. C. San DiegoSpeaker
- DateAugust 14, 2023Molecular simulations are widely used to characterize biomolecular systems and speed drug discovery. However, their usefulness is limited by persistent errors in their predictions and by their heavy computational demands…
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Professor, U. C. San Diego - DateAugust 14, 2023The Open Force Field Initiative (OpenFF), at https://openforcefield…
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Associate Professor, University of Colorado BoulderSpeakers
Professor, UC IrvineJohn D. Chodera, PhDAssociate Member, Memorial Sloan Kettering Cancer CenterProfessor, U. C. San Diego - DateAugust 15, 2023The Mining Minima algorithm is an end-point method of estimating binding free energies that is based on rigorous statistical thermodynamic theory…
Presenter
Professor, U. C. San Diego - DateAugust 15, 2023Molecular dynamics simulation is an important tool for computer-aided drug design and investigating biomolecular systems. They are, however, limited in their accuracy and computational cost to be used in a virtual screening workflow, especially for predicting binding…
Presenter
Speakers
- DateAugust 19, 2024We provide an overview of the Open Force Field (OpenFF) Initiative’s progress in data-driven approaches to developing next-generation force fields…
Speakers
Professor, U. C. San DiegoJohn D. Chodera, PhDAssociate Member, Memorial Sloan Kettering Cancer CenterProfessor, UC IrvinePresenter
Associate Professor, University of Colorado Boulder - DateMarch 25, 2025The free energy density of a fluid or of an object as a function of position underpins various important properties, including the surface tension of liquids, the surface energy of solids, and the hydration free energy of proteins…
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Professor, U. C. San DiegoCo-Author
- DateMarch 25, 2025VeraChem’s software package VM2, uses the second-generation mining minima statistical mechanics method to calculate protein-ligand binding free energies…
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Co-Authors
- DateAugust 19, 2025VeraChem’s software package, VM2, uses the second-generation mining minima statistical mechanics method to calculate protein-ligand binding free energies…
Presenter
Professor, U. C. San DiegoCo-Authors
- DateAugust 21, 2025We provide an overview of the Open Force Field (OpenFF) Initiative’s progress in data-driven approaches to developing next-generation force fields…
Presenter
Associate Professor, University of Colorado BoulderCo-Authors
John D. Chodera, PhDAssociate Member, Memorial Sloan Kettering Cancer CenterUniversity of CambridgeProfessor, UC IrvineProfessor, U. C. San Diego - DateAugust 21, 2025The Open Force Field (OpenFF) Initiative employs data-driven methodologies to develop novel molecular dynamics (MD) force fields. The initiative has released two generations of small-molecule force fields and is currently expanding to include biopolymers…
Presenter
Co-Authors
University of CambridgeAssociate Professor, University of Colorado BoulderJohn D. Chodera, PhDAssociate Member, Memorial Sloan Kettering Cancer CenterProfessor, U. C. San DiegoProfessor, UC Irvine
