Atomistic view of the conformational activation of Src kinase using the string method with swarms-of-trajectories.
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ABSTRACT:
SUBMITTER: Gan W
PROVIDER: S-EPMC2726321 | biostudies-literature | 2009 Aug
REPOSITORIES: biostudies-literature
Publications
Atomistic view of the conformational activation of Src kinase using the string method with swarms-of-trajectories.
Gan Wenxun W Yang Sichun S Roux Benoît B
Biophysical journal 20090801 4
The inactive-to-active conformational transition of the catalytic domain of human c-Src tyrosine kinase is characterized using the string method with swarms-of-trajectories with all-atom explicit solvent molecular dynamics simulations. The activation process occurs in two main steps in which the activation loop (A-loop) opens first, followed by the rotation of the alphaC helix. The computed potential of mean force energy along the activation pathway displays a local minimum, which allows the ide ...[more]
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