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About this collection

Extent

1 digital object.

Cite This Work

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

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.

Creation Date

• 2015-09-15

Date Issued

• 2017

Authors

• Barros, Emilia P.
• Del Rio, Jason C.
• Kornev, Alexandr P.
• Malmstrom, Robert D.
• Nourbakhsh, Kimya

Co Principal Investigators

• Amaro, Rommie E.
• Taylor, Susan S.

Funding

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.

Genre

• Molecular dynamics simulations

Topics

• Electrostatic network
• Protein kinase A (PKA)

Formats

View formats within this collection

• data
• text

Language

• English

Related Resources

Primary associated publication

• 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

Software

• Assisted Model Building with Energy Refinement (Amber) (ambermd.org):
• Visual Molecular Dynamics (VMD): https://www.ks.uiuc.edu/Research/vmd/