SimTK: Solvated alanine dipeptide - Thermodynamics and kinetics datasets: Downloads

Solvated alanine dipeptide - Thermodynamics and kinetics datasets

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shoot-302K-100ps

This dataset contains 5000 x 100 ps shooting trajectories out of each of 6 manually-identified states. Hamiltonian trajectories (velocity Verlet without thermostat) were initiated from a canonical (NVT) distribution at 302 K from within each state.

shoot-302K-100ps v1

Dec 14, 2011

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shoot-302K-100ps.tgz (URL)

Dec 14, 2011

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2.6 GB download

PLEASE CITE THESE PAPERS

Long-time protein folding dynamics from short-time molecular dynamics simulations John D. Chodera, William C. Swope, Jed W. Pitera, and Ken A. Dill. Multiscale Modeling & Simulation, Special Section on Multiscale Modeling in Biology, 5(4):1214-1226 (2006) (2006) View

SimTK is maintained through Grant R01GM124443 01A1 from the National Institutes of Health (NIH). It was initially developed as part of the Simbios project funded by the NIH as part of the NIH Roadmap for Medical Research, Grant U54 GM072970.

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