Michael R. Shirts

According to our database1, Michael R. Shirts authored at least 11 papers between 2013 and 2020.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
Other 

Links

On csauthors.net:

Bibliography

2020
Adaptive Ensemble Biomolecular Applications at Scale.
SN Comput. Sci., 2020

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
J. Comput. Aided Mol. Des., 2020

2018
Implementing Adaptive Ensemble Biomolecular Applications at Scale.
CoRR, 2018

2017
Overview adcm43.bhtof the SAMPL5 host-guest challenge: Are we doing better?
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

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.
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
Guidelines for the analysis of free energy calculations.
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


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