Michael R. Shirts, Ph.D.
Affiliations: | 2005 | Stanford University, Palo Alto, CA |
Area:
theoretical methods to understand the physical properties of biological moleculesGoogle:
"Michael Shirts"Mean distance: 10.38 | S | N | B | C | P |
Parents
Sign in to add mentor| Vijay S. Pande | grad student | 2005 | Stanford | |
| (Calculating precise and accurate free energies in biomolecular systems.) | ||||
| Richard A. Friesner | post-doc | 2005-2008 | Columbia | |
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Publications
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| Friedman AJ, Hsu WT, Shirts MR. (2025) Multiple Topology Replica Exchange of Expanded Ensembles for Multidimensional Alchemical Calculations. Journal of Chemical Theory and Computation |
| Takaba K, Friedman AJ, Cavender CE, et al. (2024) Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical Science. 15: 12861-12878 |
| Hsu WT, Shirts MR. (2024) Replica Exchange of Expanded Ensembles: A Generalized Ensemble Approach with Enhanced Flexibility and Parallelizability. Journal of Chemical Theory and Computation. 20: 6062-6081 |
| Olehnovics E, Liu YM, Mehio N, et al. (2024) Assessing the Accuracy and Efficiency of Free Energy Differences Obtained from Flow-Based Probabilistic Generative Models. Journal of Chemical Theory and Computation |
| Boothroyd S, Behara PK, Madin OC, et al. (2023) Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. Journal of Chemical Theory and Computation |
| Boothroyd S, Madin OC, Mobley DL, et al. (2022) Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties. Journal of Chemical Theory and Computation |
| Boothroyd S, Wang LP, Mobley DL, et al. (2022) Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation. Journal of Chemical Theory and Computation |
| Madin OC, Boothroyd S, Messerly RA, et al. (2022) Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models. Journal of Chemical Information and Modeling. 62: 874-889 |
| Qiu Y, Smith DGA, Boothroyd S, et al. (2021) Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field. Journal of Chemical Theory and Computation |
| Zhang S, Hahn DF, Shirts MR, et al. (2021) Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies. Journal of Chemical Theory and Computation |