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Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.

J. Horton, S. Boothroyd, J. Wagner, J. Mitchell, T. Gokey, D. Dotson, P. Behara, V. Ramaswamy, M. Mackey, J. Chodera, J. Anwar, D. Mobley, and D. Cole. J. Chem. Inf. Model., 62 (22): 5622-5633 (2022)

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John D Howgate

D Zeppenfeld

D Zumkeller

D Carl

D Bruß

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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)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)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)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)End-to-End Differentiable Molecular Mechanics Force Field Construction.Y. Wang, J. Fass, and J. Chodera. CoRR, (2020)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)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)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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Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.

Please choose a person to relate this publication to

John D Howgate

D Zeppenfeld

D Zumkeller

D Carl

D Bruß

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 Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.

Please choose a person to relate this publication to

John D Howgate

D Zeppenfeld

D Zumkeller

D Carl

D Bruß

Other publications of authors with the same name

Disambiguation

copy delete add this publication to your clipboard
community post
history of this post
URL
DOI
BibTeX
EndNote
APA
Chicago
DIN 1505
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Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.