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International Journal for Multiscale Computational Engineering

Impact factor: 0.768

ISSN Print: 1543-1649
ISSN Online: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v2.i2.80
23 pages

Simulation of Biomolecular Systems at Multiple Length and Time Scales

Gary S. Ayton
Department of Chemistry and Henry Eyring Center for Theoretical Chemistry University of Utah, 315 S. 1400 E. Rm 2020 Salt Lake City, Utah 84112-0850
Gregory A. Voth
Department of Chemistry and Henry Eyring Center for Theoretical Chemistry University of Utah, 315 S. 1400 E. Rm 2020 Salt Lake City, Utah 84112-0850

ABSTRACT

A novel multiscale simulation methodology is presented that is capable of modeling complex biomolecular systems across disparate time and length-scales. The methodology presented here employs novel mesoscopic simulation methods combined with nonequilibrium molecular dynamics at the atomistic level. The resulting disparate length and time scales associated with biological assemblies are thus effectively bridged. As an example, results for the multiscale simulation of Large Unilamellar Vesicles (LUVs) immersed in solvent are presented. It is found that in all cases the LUVs slightly contract to a smaller radius, as compared to the initial perfectly round state, to one where thermal undulations persist. In cases where the effective osmotic stress is altered, the LUVs are observed to expand or contract mesoscopically.