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

Abstract

<p>Time evolutions of a) the backbone RMSD and b) the radius of gyration (<i>R</i>_<i>g</i>) 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