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Coarse-Grained Parameter Files
10-07-2012, 12:45 PM
Post: #2
RE: Coarse-Grained Parameter Files
Hi Jason,

The parameters for most of the coarse-grained simulations are recorded in the corresponding papers. I haven't had a time to formalize the parameters for the pDMD package. Based on the tutorial and the parameters in the paper, you can create input files for pDMD simulations.

F. Ding, Dokholyan V.N., Buldyrev V.S., Stanley H.E. and Shakhnovich E.I. Direct molecular dynamics observation of protein folding transition state ensemble. Biophys J., 86 (6): December 2002

F. Ding, Borreguero J.M., Buldyrev S.V., Stangley H.E. and Dokholyan N.V., A mechanism for alpha-helix to beta-hairpin transition, Proteins: Structure, Function and Genetics, 53:220-228 (2003)

F. Ding, S. V. Buldyrev, and N. V. Dokholyan, "Folding Trp-cage to NMR resolution native structure using a coarse-grained protein model", Biophys. J., 88: 147-155 (2005).
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Coarse-Grained Parameter Files - jasonlai - 09-27-2012, 08:00 AM
RE: Coarse-Grained Parameter Files - fding - 10-07-2012 12:45 PM

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