Michael R. Shirts

University of Colorado Boulder — United States

Biochemistry, Genetics and Molecular Biology · Life Sciences

48h-index21.6kcitations221works4.22yr avg
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Research Topics

Protein Structure and Dynamics(111), Machine Learning in Materials Science(44), Spectroscopy and Quantum Chemical Studies(34), Computational Drug Discovery Methods(25), Enzyme Structure and Function(21)

Publications221 total

Computational design of dynamic biosensors for emerging synthetic opioids
Nature Communications·2026Open Access
Developing and benchmarking Sage 2.3.0 with the AshGC neural network charge model
2025Open Access
Nonspecific interactions can lead to liquid-liquid phase separation in coiled-coil protein models
Biophysical Journal·2025Open Access
Lattice Free Energies of Molecular Crystals Using Normalizing Flow
2025
Local ion environment in polyamide membranes revealed by molecular dynamics
arXiv (Cornell University)·2025Open Access
Lattice free energies of molecular crystals using normalizing flow
2025
GOPAL: A Water Model with Improved Thermodynamic Properties over a Large Pressure and Temperature Range Optimized Using Multistate Reweighting and Configuration Space Mapping
Journal of Chemical Theory and Computation·2025
Protein–Protein Complex Stability Controls Substrate Scope in a β‐Ketoacyl‐ACP Reductase Specific for Medium Chains
Angewandte Chemie·2025
Protein–Protein Complex Stability Controls Substrate Scope in a β‐Ketoacyl‐ACP Reductase Specific for Medium Chains
Angewandte Chemie International Edition·2025Open Access
Force Switching and Potential Shifting Lead to Significant Cutoff Dependence in Alchemical Free Energies
Journal of Chemical Theory and Computation·2025
Improving sampling of binding free energy differences between covalently bound ligands in alternate binding pockets using MT-REXEE
arXiv (Cornell University)·2025Open Access
Molecular details of ion de-coordination at elevated salinity and pressure and consequences for membrane separations
Journal of Membrane Science·2025
GOPAL: A water model with improved thermodynamic properties over a large pressure and temperature range optimized using multistate reweighting and configuration space mapping
2025· 1 citedOpen Access
Computational design of dynamic biosensors for emerging synthetic opioids
2025· 5 citedOpen Access
Nonspecific interactions can lead to liquid-liquid phase separation in coiled-coil proteins models
2025Open Access
Lattice free energies of molecular crystals using normalizing flow
2025· 1 citedOpen Access
Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models
Journal of Chemical Theory and Computation·2025· 4 citedOpen Access
Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models
2025Open Access
BPS2025 - Development and benchmarking of the open force field initiative self-consistent force field for proteins and small molecules
Biophysical Journal·2025
BPS2025 - Liquid-liquid phase separation propensity of coiled-coil proteins revealed by molecular simulation
Biophysical Journal·2025Open Access
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Frequent Co-authors

Vijay S. Pande(16), David L. Mobley(16), John D. Chodera(14), Michael K. Gilson(8), Christopher D. Snow(5), Christopher I. Bayly(5), Caitlin C. Bannan(4), Lee‐Ping Wang(3), Bojan Žagrović(3), Andrea Rizzi(3), David R. Slochower(3), Michael E. Himmel(3), Michael F. Crowley(3), Gregg T. Beckham(3), Peter Eastman(2), Kyle A. Beauchamp(2), Christoph Klein(2), William C. Swope(2), Siraj Khaliq(2), Stefan Larson(2)