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Data from: SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

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Data from: SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

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Extent

1 digital object.

Cite This Work

Votapka, Lane W.; Stokely, Andrew M.; Ojha, Anupam A.; Amaro, Rommie E. (2022). Data from: SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0668DDR

Description

This data set contains the files necessary to recreate the results in the paper "SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine". Specifically, the data for the host-guest, trypsin-benzamidine, and jak2-ligand6 systems are contained here, with instructions for how to compute kinetics and thermodynamics quantities, as well as convergence and plots.

Creation Date
  • 2020-08 to 2022-03
Date Issued
  • 2022
Authors
Funding

This work was funded in part by the National Science Foundation through XSEDE supercomputing resources provided via TG-CHE060073 to R.E.A. A.A.O. acknowledges support from the Molecular Sciences Software Institute (MolSSI) fellowship under NSF grant OAC-1547580.

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Language
  • English
Identifier

Andrew M. Stokely: https://orcid.org/0000-0002-3750-5323

Anupam A. Ojha: https://orcid.org/0000-0001-6588-3092

Lane W. Votapka: http://orcid.org/0000-0002-0865-5867

Rommie E. Amaro: https://orcid.org/0000-0002-9275-9553

Related Resource

    Primary associated publication

    • Votapka, L. W.; Stokely, A. M.; Ojha, A. A.; Amaro, R. E. SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine. J. Chem. Inf. Mod. In Review. https://doi.org/10.33774/chemrxiv-2021-pplfs