TY - GEN
T1 - Energy concern in biomolecular simulations involving transitions from coarse to finer grain models
AU - Anderson, Kurt S.
AU - Poursina, Mohammad
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
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U2 - 10.1115/DETC2009-87297
DO - 10.1115/DETC2009-87297
M3 - Conference contribution
AN - SCOPUS:77953796412
SN - 9780791849019
T3 - Proceedings of the ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference 2009, DETC2009
SP - 1457
EP - 1466
BT - Proceedings of the ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference 2009, DETC2009
T2 - 2009 ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, DETC2009
Y2 - 30 August 2009 through 2 September 2009
ER -