Michael R Shirts

44PUBLICATIONS
88CO-AUTHORS
Biomolecular modelling and designClinical pharmacology and therapeuticsMedical biochemistry - amino acids and metabolitesComputational chemistryCheminformatics and quantitative structure-activity relationships
Featured researcher

Get your video featured.

JoVEPublish with JoVE
Journal

Publications (44)

|Aug 11, 2026
Improving Sampling of Binding Free Energy Differences between Covalently Bound Ligands in Alternate Binding Pockets Using MT-REXEE.

|May 25, 2026
Context-dependent peptide recognition shapes tyrosine kinase substrate specificity beyond consensus motifs.

|May 13, 2026
A Hidden Binding Pocket in the β- ketoacyl-ACP Synthase FabB.

|Apr 21, 2026
Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model.

|Jan 07, 2026
Computational design of dynamic biosensors for emerging synthetic opioids.

Alison C Leonard, Chase Lenert-Mondou, Rachel Chayer

|Sep 16, 2025
GOPAL: A Water Model with Improved Thermodynamic Properties over a Large Pressure and Temperature Range Optimized Using Multistate Reweighting and Configuration Space Mapping.

Himanshu Paliwal, Michael R Shirts

Pageof 8

Frequent Collaborators

11 joint publications

John D Chodera

10 joint publications

David Mobley

7 joint publications

Anika J Friedman

5 joint publications

Michael K Gilson