Global to push GA events into
skip to main content

Title: Deductive multiscale simulation using order parameters

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

Other works cited in this record:

Constrained langevin dynamics method for simulating molecular conformations
patent, September 1996

Method for generating a refined structural model of a molecule
patent, September 2000

Method Of Quantifying Hydrocarbon Formation And Retention In A Mother Rock
patent-application, March 2008

System and method for simulating the time-dependent behaviour of atomic and/or molecular systems subject to static or dynamic fields
patent-application, June 2008

Self-guided Langevin dynamics simulation method
journal, November 2003

Similar records in DOepatents and OSTI.GOV collections: