Publications: 2009

 

323. Ye, Y.; Munk, B. H.; Muller, J. G.; Cogbill, A.; Burrows, C. J.; Schlegel, H. B.; Mechanistic and Kinetic Aspects of the Formation of Guanidinohydantoin from Spiroiminodihydantoin under Acidic Conditions. Chem. Res. Toxicol. 2009, 22, 526-535 (10.1021/tx800402y)

324. Zhou, J.; Schlegel, H. B.; Large non-statistical branching ratio in the dissociation of pentane-2,4-dione radical cation: An ab initio direct classical trajectory study. J. Phys. Chem. A 2009, 113, 1453-1458 (10.1021/jp810099b)

325. Sonnenberg, J. L.; Hratchian, H. P.; Schlegel, H. B.; Spin Contamination in Inorganic Chemistry Calculations, in Computational Inorganic and Bioinorganic Chemistry, Solomon, E. I.; King, R. B.; Scott, R. A. (eds.), Wiley, 2009, 173-186.

326. Sonnenberg, J. L.; Wong, K. F.; Voth, G. A.; Schlegel, H. B.; A distributed Gaussian valence bond surface derived from ab initio calculations. J. Chem. Theory Comput. 2009, (10.1021/ct800477y)

327. Tao, P.; Fisher, J. F.; Mobashery, S.; Schlegel, H. B.; DFT Studies of the Ring-Opening Mechanism of SB-3CT, a Potent Inhibitor of Matrix Metalloproteinase 2 Org. Lett., 2009, 11, 2559-2562 (10.1021/ol9008393)

328. Zhou, J.; Schlegel, H. B.; Ab Initio Classical Trajectory Study of the Dissociation of Neutral and Positively Charged Methanimine (CH2NHn+, n=0-2). J. Phys. Chem., 2009, 113, 9958-9964. (10.1021/jp905420v)

329. Tao, P.; Fisher, J. F.; Shi, Q.; Vreven, T.; Mobashery, S.; Schlegel, H. B.; Matrix Metalloproteinases 2 (MMP2) Inhibition: QM/MM Studies of the Inhibition Mechanism of SB-3CT and its Analog. Biochem. 2009, 48, 9839-9847. (10.1021/bi901118r)

330. Tao, P.; Gatti, D. L.; Schlegel, H. B.; The Energy Landscape of KDO8P Synthase. Biochem. 2009, 48, 1170611714 (10.1021/bi901341h)