WFU Physics Colloquium
TITLE:
Simulation of Biological Systems with Linear-Scale and Multi-Scale
Approaches
SPEAKER:
Professor Weitao Yang,
Department of Chemistry
Duke University
TIME: Thursday Nov. 11, 2004 at 4 PM
PLACE: George P. Williams, Jr. Lecture Hall, (Olin 101)
Refreshments will be served at 3:30 PM in the lounge.
All interested persons are cordially invited to attend.
ABSTRACT
The development of linear-scaling and multi-scale methodologies and
their applications to biological systems will be presented.
These methods extend the realm of quantum mechanical theory to complex
systems that are otherwise beyond the reach of conventional approaches.
Simulations of the complex mechanics of polymers in single-molecule
atomic force microscopy experiments (AFM) and simulations of chemical
reactions in enzymes will be featured.
References:
- Zhenyu Lu, Wieslaw Nowak, Gwangrog Lee, Piotr E. Marszalek, and Weitao Yang.
Complex mechanics of sugar rings in water revealed by quantum mechanics
simulations. J. Am. Chem. Soc., 126: 9033, 2004.
- G. Andres Cisneros, Haiyan Liu, Yingkai Zhang, and Weitao Yang. Ab initio
qm/mm study shows that there is no general acid in the reaction catalized by
4-oxalocrotonate tautomerase. J. Am. Chem. Soc., 125: 10384, 2003.
- Gerardo A. Cisneros, Min Wang, Peter. Silinski, Michael C. Fitzgerald, and
Weitao. Yang. The protein backbone makes important contributions to
4-oxalocrotonate tautomerase enzyme catalysis: Understanding from theory
and experiment. Biochemistry, 43: 6885, 2004.
- Zhenyu Lu and Weitao Yang. Reaction path potential for complex systems
derived from ab initioqm/mm calculations. J. Chem. Phys., 121: 89, 2004.
- Mingliang Wang, Zhenyu Lu, and Weitao Yang. Transmission coefficient
calculation for proton transfer in triosephosphate isomerase on the reaction
path potential generated from ab initio qm/mm calculations. J. Chem. Phys.,
121: 101, 2004.
