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Markov models of molecular kinetics: Generation and validation

J. Prinz, H. Wu, M. Sarich, B. Keller, M. Senne, M. Held, J. Chodera, C. Schütte, and F. Noé. The Journal of Chemical Physics, (2011)
DOI: http://dx.doi.org/10.1063/1.3565032

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John D Howgate

D Böttger

D Bartels

D Breunig

D Riethmacher

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Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experimentsF. Noe, S. Doose, I. Daidone, M. Löllmann, M. Sauer, J. Chodera, and J. Smith. Proceedings of the National Academy of Sciences, (2011)Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.M. Isik, A. Rustenburg, A. Rizzi, M. Gunner, D. Mobley, and J. Chodera. J. Comput. Aided Mol. Des., 35 (2): 131-166 (2021)SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.H. Grosjean, M. Isik, A. Aimon, D. Mobley, J. Chodera, F. von Delft, and P. Biggin. J. Comput. Aided Mol. Des., 36 (4): 291-311 (2022)MOPED: Method for optimizing physical energy parameters using decoys.C. Seok, J. Rosen, J. Chodera, and K. Dill. J. Comput. Chem., 24 (1): 89-97 (2003)EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment.Y. Wang, I. Pulido, K. Takaba, B. Kaminow, J. Scheen, L. Wang, and J. Chodera. CoRR, (2023)Overview of the SAMPL6 host-guest binding affinity prediction challenge.A. Rizzi, S. Murkli, J. McNeill, W. Yao, M. Sullivan, M. Gilson, M. Chiu, L. Isaacs, B. Gibb, D. Mobley and 1 other author(s). J. Comput. Aided Mol. Des., 32 (10): 937-963 (2018)Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models.O. Madin, S. Boothroyd, R. Messerly, J. Fass, J. Chodera, and M. Shirts. J. Chem. Inf. Model., 62 (4): 874-889 (2022)End-to-End Differentiable Molecular Mechanics Force Field Construction.Y. Wang, J. Fass, and J. Chodera. CoRR, (2020)OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.P. Eastman, R. Galvelis, R. Peláez, C. Abreu, S. Farr, E. Gallicchio, A. Gorenko, M. Henry, F. Hu, J. Huang and 12 other author(s). CoRR, (2023)Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale.D. Parton, P. Grinaway, S. Hanson, K. Beauchamp, and J. Chodera. PLoS Comput. Biol., (2016)

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Disambiguation of "Chodera, John D."

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Markov models of molecular kinetics: Generation and validation

Please choose a person to relate this publication to

John D Howgate

D Böttger

D Bartels

D Breunig

D Riethmacher

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Chodera, John D."

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Markov models of molecular kinetics: Generation and validation

Please choose a person to relate this publication to

John D Howgate

D Böttger

D Bartels

D Breunig

D Riethmacher

Other publications of authors with the same name

Disambiguation

copy delete add this publication to your clipboard
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URL
DOI
BibTeX
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APA
Chicago
DIN 1505
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Markov models of molecular kinetics: Generation and validation