Data from: SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine
SEEKR2 data
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Description | SEEKR2 data for host-guest, trypsin-benzamidine, and jak2-ligand6 system. |
- Collection
- Cite This Work
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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
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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
- Technical Details
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All data were generated using SEEKR2 v2.5.1-beta, which is also required to analyze and visualize the data in this collection.
Software modules and versions:
SEEKR2 v2.5.1-beta
Python 3.8
Numpy 1.22.3
Scipy 1.7.3
matplotlib 3.5.2 - Funding
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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.
- Topics
Format
View formats within this collection
- Language
- English
- Identifier
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Identifier: Andrew M. Stokely: https://orcid.org/0000-0002-3750-5323
Identifier: Anupam A. Ojha: https://orcid.org/0000-0001-6588-3092
Identifier: Lane W. Votapka: http://orcid.org/0000-0002-0865-5867
Identifier: Rommie E. Amaro: https://orcid.org/0000-0002-9275-9553
- Related Resource
- Lane W. Votapka, Andrew M. Stokely, Anupam A. Ojha, and Rommie E. Amaro (2022). SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine. Journal of Chemical Information and Modeling 62 (13), 3253-3262. https://doi.org/10.1021/acs.jcim.2c00501
Primary associated publication
- License
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Creative Commons Attribution 4.0 International Public License
- Rights Holder
- UC Regents
- Copyright
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Under copyright (US)
Use: This work is available from the UC San Diego Library. This digital copy of the work is intended to support research, teaching, and private study.
Constraint(s) on Use: This work is protected by the U.S. Copyright Law (Title 17, U.S.C.). Use of this work beyond that allowed by "fair use" or any license applied to this work requires written permission of the copyright holder(s). Responsibility for obtaining permissions and any use and distribution of this work rests exclusively with the user and not the UC San Diego Library. Inquiries can be made to the UC San Diego Library program having custody of the work.
- Digital Object Made Available By
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Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp)
- Last Modified
2023-08-04