Conformational Ensembles from Experimental Data and Computer Simulations

Conformational Ensembles from Experimental Data and Computer Simulations

Poster Abstracts

73-POS Board 33 Dimensional Reduction of Markov State Models from Renormalization Group Theory Simone Orioli 1,2 , Pietro Faccioli 1,2 . 1 University of Trento, Trento, Trento, Italy, 2 Trento Institute for Fundamental Physics, Trento, Trento, Italy. In this work we used Renormalization Group (RG) theory to define a rigorous algorithm to cluster the microstates of a Markov State Model into macrostates. The result is a lower- dimensional Master Equation which yields the optimal reduced Markovian description of the system’s relaxation kinetics. To illustrate and validate our method we analyze a number of test systems of increasing complexity, ranging from synthetic toy models to atomistic molecular dynamics smulations. In all cases, the low-dimensional Markov State Model is found to reproduce the kinetics of the original model with very high accuracy, with a relative error of at most a few percent.

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