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 | |
BETA: Related publications
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Publications
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| 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 |
| Mey ASJS, Allen BK, Macdonald HEB, et al. (2020) Best Practices for Alchemical Free Energy Calculations [Article v1.0]. Living Journal of Computational Molecular Science. 2 |
| Abraham NS, Shirts MR. (2020) Statistical mechanical approximations to more efficiently determine polymorph free energy differences for small organic molecules. Journal of Chemical Theory and Computation |
| Shirts MR, Ferguson AL. (2020) Statistically optimal continuous free energy surfaces from biased simulations and multistate reweighting. Journal of Chemical Theory and Computation |
| Rizzi A, Jensen T, Slochower DR, et al. (2020) The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. Journal of Computer-Aided Molecular Design |
| Balasubramanian V, Jensen T, Turilli M, et al. (2020) Adaptive Ensemble Biomolecular Applications at Scale Sn Computer Science. 1 |
| Messerly RA, Soroush Barhaghi M, Potoff JJ, et al. (2019) Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria Journal of Chemical & Engineering Data. 64: 3701-3717 |
| Abraham NS, Shirts MR. (2019) Adding Anisotropy to the Standard Quasi-Harmonic Approximation Still Fails in Several Ways to Capture Organic Crystal Thermodynamics Crystal Growth & Design. 19: 6911-6924 |