Michael R. Shirts
Orcid: 0000-0003-3249-1097
According to our database1,
Michael R. Shirts
authored at least 16 papers
between 2013 and 2024.
Collaborative distances:
Collaborative distances:
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Bibliography
2024
J. Chem. Inf. Model., February, 2024
2022
physical_validation: A Python package to assess the physical validity of molecular simulation results.
J. Open Source Softw., 2022
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models.
J. Chem. Inf. Model., 2022
Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation.
J. Comput. Aided Mol. Des., 2022
2020
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
J. Comput. Aided Mol. Des., 2020
2018
2017
J. Comput. Aided Mol. Des., 2017
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.
J. Comput. Aided Mol. Des., 2017
J. Comput. Aided Mol. Des., 2017
2016
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
J. Comput. Aided Mol. Des., 2016
2015
J. Comput. Aided Mol. Des., 2015
2014
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.
J. Comput. Aided Mol. Des., 2014
2013
Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics.
J. Comput. Aided Mol. Des., 2013
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit.
Bioinform., 2013