TGQR 2010Q2 Report.pdf - Teragridforum.org
TGQR 2010Q2 Report.pdf - Teragridforum.org
TGQR 2010Q2 Report.pdf - Teragridforum.org
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291. Liu, M.; Li, T.; Amegayibor, F. S.; Cardoso, D. S.; Fu, Y.; Lee, J. K. "Gas-Phase Thermochemical<br />
Properties of Pyrimidine Nucleobases," J. Org. Chem., 2008, 73, 9283-9291.<br />
292. Rozenberg, A; Lee, J. K. "Theoretical Studies of the Quinolinic Acid to Nicotinic Acid Mononucleotide<br />
Transformation," J. Org. Chem., 2008, 73, 9314-9319.<br />
293. Wepukhulu, W. O.; Smiley, V. L.; Vemulapalli, B.; Smiley, J. A.; Phillips, L. M.; Lee, J. K. "Evidence for<br />
Pre-Protonation in the Catalytic Reaction of OMP Decarboxylase: Kinetic Isotope Effects using the<br />
Remote Double Label Method," Organic and Biomolecular Chemistry, 2008, 6, 4533-4541 (ALSO<br />
FEATURED ON COVER).<br />
294. Tantillo, D. J.; Lee, J. K. "Reaction Mechanisms: Pericyclic Reactions," Annu. Rep. Prog. Chem., Sect.<br />
B, 2008, 104, 260-283.<br />
295. Liu, M.; Xu, M.; Lee, J. K. "The Intrinsic Reactivity of Ethenoadenine and Mechanism for Excision from<br />
DNA," J. Org. Chem., 2008, 73, 5907-5914.<br />
CHE100082<br />
296. I. Y. Lyubimov, J. McCarty, A. Clark, and M. G. Guenza “Analytical Rescaling of Polymer Dynamics<br />
from Mesoscale Simulations” (submitted to J. Chem. Phys.)<br />
297. J. McCarty, and M. G. Guenza “Multiscale Modeling of Polymer Mixtures” (in preparation).<br />
298. I. Y. Lyubimov, and M. G. Guenza “Rescaling of Dynamical Properties from Mesoscale Simulations” (in<br />
preparation)<br />
299. J. McCarty, I, Y, Lyubimov, and M. G. Guenza “Effective Soft-Core Potentials and Mesoscopic<br />
Simulations of Binary Polymer Mixtures” Macromolecules, 2010 (accepted).<br />
MCB080004<br />
300. Fatmi, M.Q, Ai, R., and Chang, C-E. A., Synergistic Regulation and Ligand Induced Conformational<br />
Changes of Tryptophan Synthase Biochemistry, 2009. 48, 9921-9931.<br />
301. 170 - Driving forces behind allosteric and synergistic regulations in tryptophan synthase Authors: Dr.<br />
Muhammad Q Fatmi PhD, Rizi Ai, Prof. Chia-en A Chang PhD Division: COMP: Division of Computers<br />
in Chemistry Date/Time: Tuesday, March 23, 2010 - 03:00 PM Session Info: Molecular Mechanics<br />
(01:30 PM - 05:45 PM)<br />
302. 252 - Discovering drug candidates for the alpha-subunit of tryptophan synthase: From docking,<br />
moleculardynamics simulations, to experiments Authors: Dr. Muhammad Q Fatmi PhD, Wai M Thant,<br />
So-Ning Lee, Dr. Dimitri Niks PhD, Prof. Michael F Dunn PhD, Prof. Chia-en A Chang PhD Division:<br />
COMP: Division of Computers in Chemistry Date/Time: Tuesday, March 23, 2010 - 06:00 PM Session<br />
Info: Poster Session (06:00 PM - 08:00 PM)<br />
MCA94P017<br />
303. Ilan, B., E. Tajkhorshid, K. Schulten, and G. A. Voth. 2004. The mechanism of proton exclusion in<br />
aquaporin channels. Proteins 55:223-228.<br />
304. Jeon, J. G., and G. A. Voth. 2005. The dynamic stress responses to area change in planar lipid bilayer<br />
membranes. Biophys. J. 88:1104-1119.<br />
305. Izvekov, S., and G. A. Voth. 2005. A multiscale coarse-graining method for biomolecular systems. J.<br />
Phys. Chem. B 109:2469-2473.<br />
306. Izvekov, S., and G. A. Voth. 2005. Effective force field for liquid hydrogen fluoride from ab initio<br />
molecular dynamics simulation using the force-matching method. J. Phys. Chem. B 109:6573-6586.<br />
307. Tepper, H. L., and G. A. Voth. 2005. Protons may leak through pure lipid bilayers via a concerted<br />
mechanism. Biophys. J. 88:3095-3108.<br />
308. Xu, J., and G. A. Voth. 2005. Computer simulation of explicit proton translocation in cytochrome c<br />
oxidase: the D-pathway. Proc. Natl. Acad. Sci. USA. 102:6795-6800.<br />
309. Wu, Y., and G. A. Voth. 2005. A computational study of the closed and open states of the influenza A<br />
M2 proton channel. Biophys. J 89:2402-2411.<br />
310. Ka, B. J., and G. A. Voth. 2004. Combining the semiclassical initial value representation with centroid<br />
dynamics. J. Phys. Chem. B 108:6883-6892.<br />
311. Yan, T. Y., C. J. Burnham, M. G. Del Popolo, and G. A. Voth. 2004. Molecular dynamics simulation of<br />
ionic liquids: The effect of electronic polarizability. J Phys Chem B 108:11877-11881.<br />
312. Chu, J. W., and G. A. Voth. 2005. Allostery of actin filaments: Molecular dynamics simulations and<br />
coarse-grained analysis. Proc. Natl. Acad. Sci. U. S. A. 102:13111-13116.<br />
157