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Description
The data set contains all the files necessary to recreate the results in the paper "Selectivity and ranking of tight-binding JAK-STAT inhibitors using Markovian milestoning with Voronoi tessellations." The data contains the Simulation Enabled Estimation of Kinetic Rates (SEEKR) simulations for the JAK2 and JAK3-ligand complexes with instructions to compute the residence times of the ligands in these complexes. A.A.O. acknowledges the support of the Molecular Sciences Software Institute (MolSSI) fellowship under NSF grant OAC-1547580. R.E.A. acknowledges support from NSF Extreme Science and Engineering Discovery Environment (XSEDE) CHE060063 and NIH GM132826. All simulations were performed using the Triton Shared Computing Cluster (TSCC) and Expanse at the San Diego Supercomputing Center (SDSC). The latter allocation is supported by NSF XSEDE CHE060063 to R.E.A. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp) Corresponding author: Rommie Amaro Ojha, Anupam A.; Srivastava, Ambuj; Votapka, Lane W.; Amaro, Rommie E. (2022). Data from: Selectivity and ranking of tight-binding JAK-STAT inhibitors using Markovian milestoning with Voronoi tessellations. UC San Diego Library Digital Collections. https://doi.org/10.6075/J01Z44MN
Type
dataset
Identifier
ark:/20775/bb85429519
Language
English
Subject
Molecular dynamics Residence time Simulation-Enabled Estimation of Kinetic Rates version 2 (SEEKR2) Computational chemistry Brownian dynamics Janus kinase Thermodynamics Kinetics Computational biophysics Statistical mechanics Host-guest
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