skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Deductive multiscale simulation using order parameters

Abstract

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.

Inventors:
Publication Date:
Research Org.:
Indiana University Research and Technology Corporation, Indianapolis, IN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1357499
Patent Number(s):
9,652,596
Application Number:
13/976,536
Assignee:
Indiana University Research and Technology Corporation CHO
DOE Contract Number:  
FG02-05ER25676
Resource Type:
Patent
Resource Relation:
Patent File Date: 2012 Jan 07
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ortoleva, Peter J. Deductive multiscale simulation using order parameters. United States: N. p., 2017. Web.
Ortoleva, Peter J. Deductive multiscale simulation using order parameters. United States.
Ortoleva, Peter J. Tue . "Deductive multiscale simulation using order parameters". United States. https://www.osti.gov/servlets/purl/1357499.
@article{osti_1357499,
title = {Deductive multiscale simulation using order parameters},
author = {Ortoleva, Peter J.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

Patent:

Save / Share:

Works referenced in this record:

Self-guided Langevin dynamics simulation method
journal, November 2003