Under copyright 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. 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.
Rights Holder and Contact
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
Molecular dynamics simulations
Electrostatic network Protein kinase A (PKA) Molecular dynamics simulations