Contact information Lawrence Livermore National Laboratory 7000 East Avenue, L-372 Livermore, CA 94550 email: lau12@llnl.gov phone: 925 422 2108

"A picture I made long ago playing with PovRay" (full image)

Education

University of California, Davis, B.S., 1989. Chemistry.

University of California, Santa Barbara, Ph.D., 1997.  Chemistry.

Research interests

Computational chemistry, molecular dynamics simulations and quantum mechanical calculations of biological molecules, computational docking.

Selected publications

Cleveland, T. E., He, W., Evans, A. C., Fischer, N. O., Lau, E. Y., Coleman, M. A. and Butler, P. (2018), Small‐angle X‐ray and neutron scattering demonstrates that cell‐free expression produces properly formed disc‐shaped nanolipoprotein particles. Protein Science, 27: 780-789. https://doi.org/10.1002/pro.3365

Tuan Anh Pham, Tadashi Ogitsu, Edmond Y. Lau, and Eric Schwegler
Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations
The Journal of Chemical Physics 2016 145:15. https://doi.org/10.1063/1.4964865

Goliaei, A., Lau, E. Y., Adhikari, U., Schwegler, E., & Berkowitz, M. L. (2016). Behavior of P85 and P188 Poloxamer Molecules: Computer Simulations Using United-Atom Force-Field. Journal of Physical Chemistry B, 120(33), 8631-8641. https://doi.org/10.1021/acs.jpcb.6b03030

Pham, T. A., Mortuza, S. M. G., Wood, B. C., Lau, E. Y., Ogitsu, T., Buchsbaum, S. F., ... Schwegler, E. (2016). Salt Solutions in Carbon Nanotubes: The Role of Cation-π Interactions. Journal of Physical Chemistry C, 120(13), 7332-7338. https://doi.org/10.1021/acs.jpcc.5b12245

Lau, E. Y., Berkowitz, M. L., & Schwegler, E. (2016). Shock Wave-Induced Damage of a Protein by Void Collapse. Biophysical Journal, 110(1), 147-156. https://doi.org/10.1016/j.bpj.2015.11.030

Mayer, B. P., Kennedy, D. J., Lau, E. Y., & Valdez, C. A. (2016). Solution-State Structure and Affinities of Cyclodextrin: Fentanyl Complexes by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation. Journal of Physical Chemistry B, 120(9), 2423-2433. https://doi.org/10.1021/acs.jpcb.5b12333

Bennion, B. J., Essiz, S. G., Lau, E. Y., Fattebert, J. L., Emigh, A., & Lightstone, F. C. (2015). A wrench in the works of human acetylcholinesterase: Soman induced conformational changes revealed by molecular dynamics simulations. PLoS One, 10(4), [e0121092]. https://doi.org/10.1371/journal.pone.0121092

Fattebert, J. L., Lau, E. Y., Bennion, B. J., Huang, P., & Lightstone, F. C. (2015). Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis. Journal of Chemical Theory and Computation, 11(12), 5688-5695. https://doi.org/10.1021/acs.jctc.5b00606