Education:

B.S, University of Science & Techology of China, 2000

M.S, University of Rochester, 2003 (advisor: Christoph Dellago)

Ph.D, University of California, Irvine,present (advisor: Shaul Mukamel)

Research interest:

My current research interest is focused on developing a theoretical protocol for modeling the coherent spectroscopic observables which combines (Classical or ab initio) molecular dynamics simulation, QM/MM method of hamiltonian construction and a green's function representation of response function theory.

Coherent optical spectroscopy such as two-dimensional infrared technique has a time resolution overlapping with the timescale of molecular dynamic simulation (femtosecond to microsecond), Combination of these two techniques can provide us a powerful tool to understand the nature at the microscopic level. Our protocol is aiming at providing a bridge between these two techniques and providing a unique way to investigate the spectroscopic reflection of the MD simulation observables as well as understand the physics underlying the experimental spectroscopic features. We have developed a user friendly C/C++ based computational package SPECTRON.

This protocol has been successfully applied to the simulation of the ultrafast spectroscopies of various systems such as peptide and protein folding, hydrogen bonding dynamics in water, ultrafast chemical exchange, light harvesting systems, membrane, amyloid fibril, biosensor and polymer materials.

Click the circles below to know the details about

SPECTRON and my application projects.

Selected Publications:

(Please click here for the full publication list)

"Simulation Protocols for Coherent Femtosecond Vibrational Spectra of Peptides," W. Zhuang, D. Abramavicius, T. Hayashi, S. Mukamel, J. Phys. Chem. B 110, 3362-3374 (2006)

The reference paper for the "SPECTRON" package

"Dissecting coherent vibrational spectra of small proteins into secondary structural elements by sensitivity analysis," W. Zhuang, D. Abramavicius , and S. Mukamel, Proc. Nat. Acad. Sci. USA. 102, 7443-7448 (2005)

Combine the Sensitivity Analysis method and MD simulation to understand the 2DIR signal of small globular proteins.

"Novel Two-Dimensional Vibrational Optical Probes for Peptide Fast Folding Investigation" W. Zhuang, D. Abramavicius and S. Mukamel, Proc. Nat. Acad. Sci.USA. (In Press)

A MD simulation based study, using Two Dimensional Chirality Induced Spectroscopy to investigate the ultrafast peptide folding.

"Stochastic Liouville Equation Simulation of Multidimensional Vibrational Lineshapes of Trialanine," T. Jansen, W. Zhuang, and S. Mukamel, J. Chem. Phys. 121(21), 10577 (2004).

Combine the MD simulation and the Stochastic Liouville Equations formalism for peptide Two Dimensional Infrared lineshape.

"Dissociation of Hydrogen Chloride and Proton Transfer in Liquid Glycerol: An Ab Initio Molecular Dynamics Study" W. Zhuang, and C. Dellago, J. Phys. Chem. B. Special Issue "Frank H. Stillinger Festschrift" 2004, 108, 19647-19656.

A classical and ab initio MD simulation project.