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Deductive multiscale simulation using order parameters

United States Patent

9,652,596
May 16, 2017
View the Complete Patent at the US Patent & Trademark Office
Illustrative embodiments of systems and methods for the deductive multiscale simulation of macromolecules are disclosed. In one illustrative embodiment, a deductive multiscale simulation method may include (i) constructing a set of order parameters that model one or more structural characteristics of a macromolecule, (ii) simulating an ensemble of atomistic configurations for the macromolecule using instantaneous values of the set of order parameters, (iii) simulating thermal-average forces and diffusivities for the ensemble of atomistic configurations, and (iv) evolving the set of order parameters via Langevin dynamics using the thermal-average forces and diffusivities.
Ortoleva; Peter J. (Bloomington, IN)
Indiana University Research and Technology Corporation (Indianapolis, IN)
13/ 976,536
20130275094
January 7, 2012
STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH This invention was made with government support under Grant No. CHE-1037383 awarded by the National Science Foundation, under Grant No. EB008951 awarded by the National Institutes of Health (NIBIB), and under Grant No. DE-FG02-05ER25676 awarded by the U.S. Department of Energy. The U.S. Government has certain rights in the invention.