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Title: A parallel global optimization method for solving molecular cluster and polymer conformation problems

Abstract

Identifying the conformations that a molecular cluster or polymer assumes in nature is an important problem with many practical applications in biology and medicine. It is believed that the naturally occurring molecular conformations minimize or nearly minimize the potential energy of the molecular cluster or polymer. The problem of finding the molecular configuration(s) with the lowest potential energy is a challenging global optimization problem with a potentially huge number of local solutions over a very large parameter space. We have developed a method to solve these types of problems, and have experimented with both molecular cluster and polymer applications, with very promising results. We have implemented the method on powerful massively parallel computers because of the enormous computational requirements of solving these types of problems. The parallel algorithms are interesting asynchronous, multi-level parallel algorithms.

Authors:
; ;  [1]
  1. Univ. of Colorado, Boulder, CO (United States); and others
Publication Date:
OSTI Identifier:
125471
Report Number(s):
CONF-950212-
CNN: Grant AFOSR-90-0109;Grant F49620-94-1-0101;Grant DAAL03-91-G-0151;Grant DAAH04-94-G-0228;Grant CDA-8922510;Grant CCR-9101795; TRN: 95:005768-0015
Resource Type:
Conference
Resource Relation:
Conference: 7. Society for Industrial and Applied Mathematics (SIAM) conference on parallel processing for scientific computing, San Francisco, CA (United States), 15-17 Feb 1995; Other Information: PBD: 1995; Related Information: Is Part Of Proceedings of the seventh SIAM conference on parallel processing for scientific computing; Bailey, D.H.; Bjorstad, P.E.; Gilbert, J.R. [eds.] [and others]; PB: 894 p.
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; PARALLEL PROCESSING; ALGORITHMS; MOLECULAR CLUSTERS; CONFORMATIONAL CHANGES; POLYMERS; COMPUTERIZED SIMULATION; THREE-DIMENSIONAL CALCULATIONS

Citation Formats

Byrd, R H, Eskow, E, and Hoek, A van der. A parallel global optimization method for solving molecular cluster and polymer conformation problems. United States: N. p., 1995. Web.
Byrd, R H, Eskow, E, & Hoek, A van der. A parallel global optimization method for solving molecular cluster and polymer conformation problems. United States.
Byrd, R H, Eskow, E, and Hoek, A van der. 1995. "A parallel global optimization method for solving molecular cluster and polymer conformation problems". United States.
@article{osti_125471,
title = {A parallel global optimization method for solving molecular cluster and polymer conformation problems},
author = {Byrd, R H and Eskow, E and Hoek, A van der},
abstractNote = {Identifying the conformations that a molecular cluster or polymer assumes in nature is an important problem with many practical applications in biology and medicine. It is believed that the naturally occurring molecular conformations minimize or nearly minimize the potential energy of the molecular cluster or polymer. The problem of finding the molecular configuration(s) with the lowest potential energy is a challenging global optimization problem with a potentially huge number of local solutions over a very large parameter space. We have developed a method to solve these types of problems, and have experimented with both molecular cluster and polymer applications, with very promising results. We have implemented the method on powerful massively parallel computers because of the enormous computational requirements of solving these types of problems. The parallel algorithms are interesting asynchronous, multi-level parallel algorithms.},
doi = {},
url = {https://www.osti.gov/biblio/125471}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Dec 01 00:00:00 EST 1995},
month = {Fri Dec 01 00:00:00 EST 1995}
}

Conference:
Other availability
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