Michael R. Shirts, Ph.D.

Affiliations: 
2005 Stanford University, Palo Alto, CA 
Area:
theoretical methods to understand the physical properties of biological molecules
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SNBCP

Parents

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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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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
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