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Quantifying configuration-sampling error in Langevin simulations of complex molecular systems

View ORCID ProfileJosh Fass, View ORCID ProfileDavid A. Sivak, Gavin E. Crooks, View ORCID ProfileKyle A. Beauchamp, View ORCID ProfileBen Leimkuhler, John D. Chodera
doi: https://doi.org/10.1101/266619
Josh Fass
1Tri-Institutional PhD Program in Computational Biology & Medicine, New York, NY 10065;
6Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065; ,
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  • For correspondence: josh.fass@choderalab.org john.chodera@choderalab.org
David A. Sivak
2Department of Physics, Simon Fraser University, Burnaby, BC V5A 1S6, Canada; ,
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  • For correspondence: dsivak@sfu.ca
Gavin E. Crooks
3Rigetti Computing;
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  • For correspondence: gec@threeplusone.com
Kyle A. Beauchamp
4Counsyl, South San Francisco, CA 94080;
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  • For correspondence: kyleabeauchamp@gmail.com
Ben Leimkuhler
5School of Mathematics and Maxwell Institute of Mathematical Sciences, James Clerk Maxwell Building, Kings Buildings, University of Edinburgh, Edinburgh, EH9 3JZ, UK; ,
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  • For correspondence: B.Leimkuhler@ed.ac.uk
John D. Chodera
6Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065; ,
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  • For correspondence: john.chodera@choderalab.org john.chodera@choderalab.org
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Posted February 16, 2018.
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Quantifying configuration-sampling error in Langevin simulations of complex molecular systems
Josh Fass, David A. Sivak, Gavin E. Crooks, Kyle A. Beauchamp, Ben Leimkuhler, John D. Chodera
bioRxiv 266619; doi: https://doi.org/10.1101/266619
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Quantifying configuration-sampling error in Langevin simulations of complex molecular systems
Josh Fass, David A. Sivak, Gavin E. Crooks, Kyle A. Beauchamp, Ben Leimkuhler, John D. Chodera
bioRxiv 266619; doi: https://doi.org/10.1101/266619

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