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Michael R. Shirts
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2020 – today
- 2024
- [j14]Connor M. Davel, Timotej Bernat, Jeffrey R. Wagner, Michael R. Shirts
:
Parameterization of General Organic Polymers within the Open Force Field Framework. J. Chem. Inf. Model. 64(4): 1290-1305 (2024) - 2022
- [j13]Wei-Tse Hsu, Dominique A. Ramirez
, Tarek Sammakia, Zhongping Tan, Michael R. Shirts
:
Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulation. J. Comput. Aided Mol. Des. 36(4): 313-328 (2022) - [j12]Owen Madin
, Simon Boothroyd
, Richard A. Messerly, Josh Fass, John D. Chodera
, Michael R. Shirts
:
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models. J. Chem. Inf. Model. 62(4): 874-889 (2022) - [j11]Pascal T. Merz
, Wei-Tse Hsu, Matt W. Thompson, Simon Boothroyd
, Chris C. Walker, Michael R. Shirts
:
physical_validation: A Python package to assess the physical validity of molecular simulation results. J. Open Source Softw. 7(69): 3981 (2022) - 2020
- [j10]Andrea Rizzi
, Travis Jensen, David R. Slochower
, Matteo Aldeghi
, Vytautas Gapsys
, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, Niel M. Henriksen
, Bert L. de Groot
, Zoe Cournia
, Alex Dickson
, Julien Michel
, Michael K. Gilson
, Michael R. Shirts
, David L. Mobley
, John D. Chodera
:
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. J. Comput. Aided Mol. Des. 34(5): 601-633 (2020) - [j9]Vivek Balasubramanian, Travis Jensen, Matteo Turilli
, Peter M. Kasson, Michael R. Shirts
, Shantenu Jha
:
Adaptive Ensemble Biomolecular Applications at Scale. SN Comput. Sci. 1(2): 104 (2020)
2010 – 2019
- 2018
- [i1]Vivek Balasubramanian, Travis Jensen, Matteo Turilli, Peter M. Kasson, Michael R. Shirts, Shantenu Jha:
Implementing Adaptive Ensemble Biomolecular Applications at Scale. CoRR abs/1804.04736 (2018) - 2017
- [j8]Jian Yin, Niel M. Henriksen, David R. Slochower, Michael R. Shirts, Michael Chiu
, David L. Mobley, Michael K. Gilson:
Overview adcm43.bhtof the SAMPL5 host-guest challenge: Are we doing better? J. Comput. Aided Mol. Des. 31(1): 1-19 (2017) - [j7]Michael R. Shirts
, Christoph Klein, Jason M. Swails, Jian Yin, Michael K. Gilson, David L. Mobley, David A. Case, Ellen D. Zhong:
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset. J. Comput. Aided Mol. Des. 31(1): 147-161 (2017) - [j6]Michael R. Shirts
, Christoph Klein, Jason M. Swails, Jian Yin, Michael K. Gilson, David L. Mobley, David A. Case, Ellen D. Zhong:
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset. J. Comput. Aided Mol. Des. 31(8): 777 (2017) - 2016
- [j5]Caitlin C. Bannan
, Kalistyn H. Burley
, Michael Chiu
, Michael R. Shirts, Michael K. Gilson, David L. Mobley
:
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge. J. Comput. Aided Mol. Des. 30(11): 927-944 (2016) - 2015
- [j4]Pavel V. Klimovich, Michael R. Shirts
, David L. Mobley
:
Guidelines for the analysis of free energy calculations. J. Comput. Aided Mol. Des. 29(5): 397-411 (2015) - 2014
- [j3]Jacob I. Monroe
, Michael R. Shirts
:
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. 28(4): 401-415 (2014) - 2013
- [j2]Sander Pronk, Szilárd Páll
, Roland Schulz, Per Larsson, Pär Bjelkmar
, Rossen Apostolov, Michael R. Shirts
, Jeremy C. Smith
, Peter M. Kasson
, David van der Spoel
, Berk Hess
, Erik Lindahl
:
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit. Bioinform. 29(7): 845-854 (2013) - [j1]Kai Wang, John D. Chodera
, Yanzhi Yang, Michael R. Shirts
:
Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics. J. Comput. Aided Mol. Des. 27(12): 989-1007 (2013)
Coauthor Index
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last updated on 2024-08-29 21:01 CEST by the dblp team
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