Kinetic FRG Young Researchers Workshop
March 2-5, 2009

CSIC Building (#406), Seminar Room 4122.

Multiscale Simulations of Protein Engineering in Bioluminescence Systems

Dr. Yi Mao

Michigan State University

Abstract: Recently, a myriad of bioluminescence-based imaging tools have been emerged for in vitro, in vivo and whole animal applications. These tools have provided methods to monitor biological processes in living organisms in real time. The sensitivity and specificity of bioluminescence imaging especially bioluminescence tomography depends on the penetration depth of the emitted light, which in turn depends on the frequency of the emitted light. Therefore, it is highly desirable to have bioluminescence probes whose emission spectra are within the biological optical window, i.e, 700nm-1100nm. Here we are developing a multiscale modeling method in designing protein probes used in cellular imaging with the desired optical property. The detailed hierarchical procedure is outlined as follows:
(1) Quantum mechanics/classical mechanics simulations of protein crystal structure are to reproduce the observed spectrum. The purpose is to find the link between protein's structure and function.
(2) Normal mode analysis on the elastic network model of the protein identifies the key residues influencing the spectrum. The purpose is to find the potential mutation site for protein engineering.
(3) Quantum mechanics/classical mechanics simulations of the mutant structures are to confirm the predicted spectral shifts.