TGQR 2010Q2 Report.pdf - Teragridforum.org
TGQR 2010Q2 Report.pdf - Teragridforum.org
TGQR 2010Q2 Report.pdf - Teragridforum.org
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313. Izvekov, S., M. Parrinello, C. J. Burnham, and G. A. Voth. 2004. Effective force fields for condensed<br />
phase systems from ab initio molecular dynamics simulation: A new method for force-matching. J.<br />
Chem. Phys. 120:10896-10913.<br />
314. Izvekov, S., and G. A. Voth. 2005. Ab initio molecular-dynamics simulation of aqueous proton salvation<br />
and transport revisited. J. Chem. Phys. 123:044505.<br />
315. Izvekov, S., and G. A. Voth. 2005. Multiscale coarse-graining of liquid state systems. J. Chem. Phys.<br />
123:134105-134117.<br />
316. Blood, P. D., G. S. Ayton, and G. A. Voth. 2005. Probing the molecular-scale lipid bilayer response to<br />
shear flow using nonequilibrium molecular dynamics. J. Phys. Chem. B 109:18673-18679.<br />
317. Iyengar, S. S., M. K. Petersen, T. J. F. Day, C. J. Burnham, V. E. Teige, and G. A. Voth. 2005. The<br />
properties of ion-water clusters. I. The protonated 21-water cluster. J. Chem. Phys. 123:084309.<br />
318. Ayton, G. S., and G. A. Voth. 2004. Mesoscopic lateral diffusion in lipid bilayers. Biophys. J. 87:3299-<br />
3311.<br />
319. Chang, R., G. S. Ayton, and G. A. Voth. 2005. Multiscale coupling of mesoscopic- and atomistic-level<br />
lipid bilayer simulations. J. Chem. Phys. 122:224716.<br />
320. Izvekov, S., and G. A. Voth. 2006. Multiscale coarse-graining of mixed phospholipid/cholesterol<br />
bilayers. J. Chem. Theor. Comp. 2:637-648.<br />
321. Shi, Q., and G. A. Voth. 2005. Multi-scale modeling of phase separation in mixed lipid bilayers. Biophys.<br />
J. 89:2385-2394.<br />
322. Wang, Y. T., and G. A. Voth. 2005. Unique spatial heterogeneity in ionic liquids. J. Am. Chem. Soc.<br />
127:12192-12193.<br />
323. Wang, Y. T., S. Izvekov, T. Y. Yan, and G. A. Voth. 2006. Multiscale coarse-graining of ionic liquids. J.<br />
Phys. Chem. B 110:3564-3575.<br />
324. Chen, H., Y. Wu, and G. A. Voth. 2006. Origins of proton transport behavior from selectivity domain<br />
mutations of the aquaporin-1 channel. Biophys. J. 90:L73-L75.<br />
325. Xu, J., and G. A. Voth. 2006. Free energy profiles for H+ conduction in the D-pathway of cytochrome c<br />
oxidase: a study of the wild type and N98D mutant enzymes. Biochim. Biophys. Acta. 1757:852-859.<br />
326. Shi, Q., S. Izvekov, and G. A. Voth. 2006. Mixed atomistic and coarse-grained molecular dynamics:<br />
simulation of a membrane-bound ion channel. J. Phys. Chem. B 110:15045-15048.<br />
327. Paramore, S., and G. A. Voth. 2006. Examining the influence of linkers and tertiary structure in the<br />
forced unfolding of multiple-repeat spectrin molecules. Biophys. J. 91:3436-3445.<br />
328. Paramore, S., G. S. Ayton, D. T. Mirijanian, and G. A. Voth. 2006. Extending a spectrin repeat unit I.<br />
Linear force-extension response. Biophys. J. 90:92-100.<br />
329. Wang, Y., and G. A. Voth. 2006. Tail aggregation and domain diffusion of ionic liquids. J. Phys. Chem.<br />
B. 110:18601.<br />
330. Blood, P. D., and G. A. Voth. 2006. Direct observation of Bin/amphiphysin/Rvs (BAR) domain-induced<br />
membrane curvature by means of molecular dynamics simulations. Proc. Nat. Acad. Sci. USA<br />
103:15068-15072.<br />
331. Paramore, S., G. S. Ayton, and G. A. Voth. 2006. Extending a spectrin repeat unit II. Rupture behavior.<br />
Biophys. J. 90:101-111.<br />
332. Chen, H., B. Ilan, Y. Wu, F. Zhu, K. Schulten, and G. A. Voth. 2007. Charge delocalization in proton<br />
channels. I. The aquaporin channels and proton blockage Biophys. J. 92:46-60.<br />
333. Chu, J.-W., S. Izvekov, and G. A. Voth. 2006. The multiscale challenge for biomolecular systems:<br />
coarsegrained modeling. Mol. Sim. 32:211.<br />
334. Jiang, W., Y. Wang, and G. A. Voth. 2007. Molecular dynamics simulation of a nanostructural<br />
<strong>org</strong>anization in ionic liquid/water mixtures. J. Phys. Chem. B. 111:4812-4818.<br />
335. Liu, P., and G. A. Voth. 2007. Smart resolution replica exchange: An efficient algorithm for exploring<br />
complex energy landscapes. J. Chem. Phys. 126:045106.<br />
336. Swanson, J. M. J., C. M. Maupin, H. Chen, M. K. Peterson, J. Xu, Y. Wu, and G. A. Voth. 2007. Proton<br />
solvation and transport in aqueous and biomolecular systems: Insights from computer simulations<br />
(Invited feature article). J. Phys. Chem. B. 111:4300-4314.<br />
337. Wu, Y., B. Ilan, and G. A. Voth. 2007. Charge delocalization in proton channels. II. The synthetic LS2<br />
channel and proton selectivity. Biophys. J. 92:61-69.<br />
158
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