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 Citations (Scopus)

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 Design Engineering Technical Conference
Pages1457-1466
Number of pages10
Volume4
EditionPARTS A, B AND C
DOIs
StatePublished - 2009
Externally publishedYes
EventASME 2009 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, IDETC/CIE2009 - San Diego, CA, United States
Duration: Aug 30 2009Sep 2 2009

Other

OtherASME 2009 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, IDETC/CIE2009
CountryUnited States
CitySan Diego, CA
Period8/30/099/2/09

Fingerprint

Number of Solutions
Energy
Simulation
Transition Model
Multiscale Model
Reduced Order Model
Nonuniqueness
Model Reduction
Model
Internal
Metric
Necessary
Motion
Optimization
Modeling

ASJC Scopus subject areas

  • Mechanical Engineering
  • Computer Graphics and Computer-Aided Design
  • Computer Science Applications
  • Modeling and Simulation

Cite this

Anderson, K. S., & Poursina, M. (2009). Energy concern in biomolecular simulations involving transitions from coarse to finer grain models. In Proceedings of the ASME Design Engineering Technical Conference (PARTS A, B AND C ed., Vol. 4, pp. 1457-1466) https://doi.org/10.1115/DETC2009-87297

Energy concern in biomolecular simulations involving transitions from coarse to finer grain models. / Anderson, Kurt S.; Poursina, Mohammad.

Proceedings of the ASME Design Engineering Technical Conference. Vol. 4 PARTS A, B AND C. ed. 2009. p. 1457-1466.

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

Anderson, KS & Poursina, M 2009, Energy concern in biomolecular simulations involving transitions from coarse to finer grain models. in Proceedings of the ASME Design Engineering Technical Conference. PARTS A, B AND C edn, vol. 4, pp. 1457-1466, ASME 2009 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, IDETC/CIE2009, San Diego, CA, United States, 8/30/09. https://doi.org/10.1115/DETC2009-87297
Anderson KS, Poursina M. Energy concern in biomolecular simulations involving transitions from coarse to finer grain models. In Proceedings of the ASME Design Engineering Technical Conference. PARTS A, B AND C ed. Vol. 4. 2009. p. 1457-1466 https://doi.org/10.1115/DETC2009-87297
Anderson, Kurt S. ; Poursina, Mohammad. / Energy concern in biomolecular simulations involving transitions from coarse to finer grain models. Proceedings of the ASME Design Engineering Technical Conference. Vol. 4 PARTS A, B AND C. ed. 2009. pp. 1457-1466
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