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Dataset / Data from: Allostery through the Computational Microscope: cAMP Activation of a Canonical …

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Title
Data from: Allostery through the Computational Microscope: cAMP Activation of a Canonical Signalling Domain
Contributor
Amaro, Rommie E.
Taylor, Susan S.
Date Created and/or Issued
2014-08-24
Contributing Institution
UC San Diego, Research Data Curation Program
Collection
Data from: Allostery through the Computational Microscope: cAMP Activation of a Canonical Signalling Domain
Rights Information
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
UC Regents
Description
This object contains the molecular dynamics trajectories scripts and models used in the paper “Allostery through the computational microscope: cAMP activation of a canonical signaling domain”. The purpose of this object is to share the simulation data used to build the models and to show how the models presented in the paper were constructed and analyzed.
Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp)
Funding information: 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. Anton computer time was provided by the Pittsburgh Supercomputing Center (PSC) and the National Center for Multiscale Modeling of Biological Systems (MM Bios) (grant P41GM103712-S1 from the National Institutes of Health). D.E. Shaw Research generously made the Anton machine at PSC available.
Malmstrom, Robert D.; Kornev, Alexandr P.; Taylor, Susan S.; Amaro, Rommie E. (2015). Data from: Allostery through the computational microscope: cAMP activation of a canonical signalling domain. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0Z60KZS
Type
dataset
Identifier
ark:/20775/bb01039380
Subject
Protein kinase A (PKA)
Markov state model
Molecular dynamics trajectories
Cyclic-nucleotide binding domain

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