Multi-scale Computational Methods and Application to Modeling of DNA Molecules

Speaker:Prof. J.S. Chen
Department of Civil Engineering
University of California Los AngelesMonday, January 30, 2006 In this presentation, multi-scale computational methods originally developed for computational mechanics will be introduced first. In particular, the "reproducing kernel" and the "wavelet" based multi-scale numerical techniques for solving problems ranging from continuum to quantum scales will be reviewed, and methods for bridging physics in different scales will be given. The extension of multi-scale computational methods to the development of coarse graining technique for modeling DNA molecules will then be presented. The fine-scale molecule simulation of a segment of DNA has been performed. A wavelet based coarse graining approach for modeling DNA molecular structures has been introduced based on the Henderson's theorem. From the fine-scale atomistic simulation results, the distribution functions between centers of mass of two groups of atoms were obtained, and correspondingly the effective potential at fine-scale level was calculated. These fine-scale effective potentials were then homogenized using the multi-scale wavelet projection to yield the coarse-scale potentials between superatoms. These coarse-scale effective potentials were then used to parameterize the force field of the coarse-grained model.

Location: Kaprielian Hall (KAP) - 203

Audiences: Everyone Is Invited

Contact: Evangeline Reyes