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Description
This collection contains the molecular dynamics input files, trajectories and analysis scripts used in the paper "Electrostatic interactions as mediators in the allosteric network of PKA RIalpha". The objective is to share the data and show how the simulations were analyzed in the paper. This work was funded in part by the National Institutes of Health (NIH) through the NIH Director’s New Innovator Award Program (DP2-OD007237 to REA, R01-GM034921 to S.S.T.) and an NSF XSEDE supercomputer resources grant (RAC CHE060073N to R.E.A.). Funding from the National Biomedical Computation Resource (NBCR), NIH P41 GM103426 from the National Institutes of Health, is gratefully acknowledged. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp) Barros, Emilia P; Malmstrom, Robert D; Nourbakhsh, Kimya; Del Rio, Jason C; Kornev, Alexandr P; Taylor, Susan S; Amaro, Rommie E (2017): Data from: Electrostatic interactions as mediators in the allosteric activation of PKA RIalpha. UC San Diego Library Digital Collections. https://doi.org/10.6075/J07D2S2X Barros, E. P., Malmstrom, R. D., Nourbakhsh, K., Del Rio, J. C., Kornev, A. P., Taylor, S. S., Amaro, R. E. (2017) Electrostatic Interactions as Mediators in the Allosteric Activation of PKA RIAlpha. Biochemistry. https://doi.org/10.1021/acs.biochem.6b01152
Type
Dataset
Form/Genre
Molecular dynamics simulations
Subject
Electrostatic network Protein kinase A (PKA) Molecular dynamics simulations
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