Michael K. Gilson

Professor

University of California, San Diego

United States

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Research Interests

Physical Chemistry

90%

Biochemistry

50%

Molecular Physics

100%

Molecular Interactions

50%

Supramolecular Chemistry

50%

Ligand Chemistry

40%

Molecular Modeling

40%

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Articles20

Free Energy Density of a Fluid and Its Role in Solvation and Binding

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Year:

2024

The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling

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2024

A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics

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2024

Host–guest systems for the SAMPL9 blinded prediction challenge: phenothiazine as a privileged scaffold for binding to cyclodextrins

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2024

Correction to “BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations”

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2024

BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations

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2024

Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method

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2024

Ligand-Based Compound Activity Prediction via Few-Shot Learning

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2024

Tuning Potential Functions to Host–Guest Binding Data

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2024

The temperature-dependence of host–guest binding thermodynamics: experimental and simulation studies

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2023

Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing Units

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2021

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

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2021

Correction to Alignment-Free Antimicrobial Peptide Predictors: Improving Performance by a Thorough Analysis of the Largest Available Data Set

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2021

Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo

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2021

Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds

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2021

Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

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2021

Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

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Year:

2020

Accounting for the Central Role of Interfacial Water in Protein–Ligand Binding Free Energy Calculations

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2020

Data-driven analysis of the number of Lennard–Jones types needed in a force field

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Year:

2020

Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters

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Year:

2020

Collaborators7

Paul Nerenberg

Associate Professor

California State University Los Angeles

UNITED STATES

David Mobley

Professor

University of California, Irvine

UNITED STATES

Daniel Cole

Lecturer in computational medicinal chemistry

Newcastle University

UNITED KINGDOM

Brenda Andrade Rounds

Assistant Professor

California State University Los Angeles

UNITED STATES

Michael Shirts

Professor

University of Colorado Boulder

UNITED STATES

Tom Kurtzman

UNITED STATES

Brendan M. Duggan

Medical University of South Carolina

UNITED STATES

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