Energy concern in biomolecular simulations involving transitions from coarse to finer grain models

Kurt S. Anderson, Mohammad Poursina

Research output: Chapter in Book/Report/Conference proceedingConference contribution

8 Scopus citations

Abstract

Generating self-adjusting multiscale models is necessary to analyze the complex behavior of biomolecular systems in an accurate, yet timely manner. The model transitions are achieved by effectively imposing or releasing certain systems constraints from a fine scale model to a reduced order model or vice versa. In the process of model reduction of such molecular systems, naturally existing higher modes are frozen out in the modeling because the internal metric had previously indicated these modes of motion as less relevant. In the transition from a coarse model back to a finer one, the appropriate amount of energy must be put back to the system. Herein, the non-uniqueness or even the presence of infinite number of solutions in this transition is addressed. Optimization and non-optimization methods are proposed to arrive at the finite number of solutions.

Original languageEnglish (US)
Title of host publicationProceedings of the ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference 2009, DETC2009
Pages1457-1466
Number of pages10
EditionPART C
DOIs
StatePublished - Jun 25 2010
Event2009 ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, DETC2009 - San Diego, CA, United States
Duration: Aug 30 2009Sep 2 2009

Publication series

NameProceedings of the ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference 2009, DETC2009
NumberPART C
Volume4

Conference

Conference2009 ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, DETC2009
CountryUnited States
CitySan Diego, CA
Period8/30/099/2/09

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ASJC Scopus subject areas

  • Computer Networks and Communications
  • Hardware and Architecture
  • Electrical and Electronic Engineering

Cite this

Anderson, K. S., & Poursina, M. (2010). Energy concern in biomolecular simulations involving transitions from coarse to finer grain models. In Proceedings of the ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference 2009, DETC2009 (PART C ed., pp. 1457-1466). (Proceedings of the ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference 2009, DETC2009; Vol. 4, No. PART C). https://doi.org/10.1115/DETC2009-87297