Michael Shirts

Professor

University of Colorado Boulder

United States

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Michael Shirts is a Professor at the University of Colorado Boulder in the United States. His research focuses on molecular modeling, specifically in areas such as membrane separations, thermodynamic properties of water models, and alchemical free energies. His recent contributions include work on binding mechanisms for ligand recognition and the accuracy of free energy differences using probabilistic generative models.

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Collaborators (7)

LOREN HOUGH

University of Colorado Boulder

UNITED STATES

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David Mobley

Professor

University of California, Irvine

UNITED STATES

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Matteo Salvalaglio

Professor of Molecular Systems Engineering

University College London

UNITED KINGDOM

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Daniel Cole

Lecturer in computational medicinal chemistry

Newcastle University

UNITED KINGDOM

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Lee-Ping Wang

Associate Professor

University of California, Davis

UNITED STATES

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Michael K. Gilson

Professor

University of California, San Diego

UNITED STATES

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Jerome M. Fox

UNITED STATES

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Michael Shirts

Research Interests

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About

Articles (25)

Molecular details of ion de-coordination at elevated salinity and pressure and consequences for membrane separations

GOPAL: A Water Model with Improved Thermodynamic Properties over a Large Pressure and Temperature Range Optimized Using Multistate Reweighting and Configuration Space Mapping

Force Switching and Potential Shifting Lead to Significant Cutoff Dependence in Alchemical Free Energies

Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models

Multiple Topology Replica Exchange of Expanded Ensembles for Multidimensional Alchemical Calculations

Assessing the Accuracy and Efficiency of Free Energy Differences Obtained from Reweighted Flow-Based Probabilistic Generative Models

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

Coiled-coil domains are sufficient to drive liquid-liquid phase separation in protein models

Interpreting effective energy barriers to membrane permeation in terms of a heterogeneous energy landscape

Rationalizing Diverse Binding Mechanisms to the Same Protein Fold: Insights for Ligand Recognition and Biosensor Design

Replica Exchange of Expanded Ensembles: A Generalized Ensemble Approach with Enhanced Flexibility and Parallelizability

Parameterization of General Organic Polymers within the Open Force Field Framework

Analysis of neutral mutational drift in an allosteric enzyme

Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations

Parameterization of general organic polymers within the Open Force Field framework

Biophysical Rationale for the Selective Inhibition of PTP1B over TCPTP by Nonpolar Terpenoids

Biophysical Rationale for the Selective Inhibition of PTP1B over TCPTP by Nonpolar Terpenoids

Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation

Obtaining and Characterizing Stable Bicontinuous Cubic Morphologies and Their Nanochannels in Lyotropic Liquid Crystal Membranes

Allosteric Inhibition of PTP1B by a Nonpolar Terpenoid

Folding Coarse-Grained Oligomer Models with PyRosetta

How Cooperatively Folding Are Homopolymer Molecular Knots?

Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties

Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation

Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models

Collaborators (7)

LOREN HOUGH

David Mobley

Matteo Salvalaglio

Daniel Cole

Lee-Ping Wang

Michael K. Gilson

Jerome M. Fox

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