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Estimation of MD simulation equilibration and analysis of the stability of protein structure.

By Fengchao Cui (734162), Kecheng Yang (734163) and Yunqi Li (127760)


<p>Time evolutions of a) the backbone RMSD and b) the radius of gyration (<i>R</i><sub><i>g</i></sub>) of trypsin in MD simulations. Black color indicates trypsin in catechin-free form; red, blue, dark-cyan and magenta indicate trypsin in the complex with EC, ECG, EGC and EGCG, respectively.</p

Topics: Biological Sciences, gt, egc, catechin, ec, Molecular dynamics simulation, trypsin, ecg, binding pocket S 1, egcg, binding affinity, pocket S 1
Year: 2015
DOI identifier: 10.1371/journal.pone.0125848.g002
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Provided by: FigShare
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