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:
- Issue Date:
- Research Org.:
- Indiana University Research and Technology Corporation, Indianapolis, IN (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1357499
- Patent Number(s):
- 9652596
- Application Number:
- 13/976,536
- Assignee:
- Indiana University Research and Technology Corporation
- Patent Classifications (CPCs):
-
G - PHYSICS G16 - INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS G16B - BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
G - PHYSICS G16 - INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS G16C - COMPUTATIONAL CHEMISTRY
- 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 = {Tue May 16 00:00:00 EDT 2017},
month = {Tue May 16 00:00:00 EDT 2017}
}
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