Kinetic Distance and Kinetic Maps from Molecular Dynamics Simulation
نویسندگان
چکیده
منابع مشابه
Kinetic distance and kinetic maps from molecular dynamics simulation.
Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly interconverting states. Here, we build upon diffusion map theory and define a kinetic distance metric for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approx...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.5b00553