Data from: SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine
Data from: SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine
About this collection
- 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.
- Topics
Formats
View formats within this collection
- Language
- English
- Identifier
-
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
