Publications

2010
[82] E. Pineda, Antoniou, D., and Schwartz, S. D., “

Slow conformational motions that favor sub-ps motions important for catalysis

”, J. Phys. Chem. B, vol. 114, pp. 15985, 2010. jpcb_114_15985_2010.pdf
2009
[81] D. Antoniou and Schwartz, S. D., “

Approximate inclusion of quantum effects in TPS

”, J. Chem. Phys., vol. 131, pp. 224111, 2009. jcp_131_224111_2009.pdf
[80] S. Quaytman and Schwartz, S. D., “

Comparison studies of human heart and bacillus stearothermophillus LDH by Transition Path Sampling

”, J. Phys. Chem. A, vol. 113, pp. 1892, 2009. jpca_113_1892_2009.pdf
[79] S. D. Schwartz and Schramm, V., “

Enzymatic transition states and dynamic motion in barrier crossing

”, Nature Chem. Biol., vol. 5, pp. 551, 2009. naturechembio_5_551_2009.pdf
[78] D. Gelman and Schwartz, S. D., “

Modeling vibrational resonance in a linear hydrocarbon chain with a mixed quantum-classical method

”, J. Chem. Phys., vol. 130, pp. 134110, 2009. jcp_130_134110_2009.pdf
[77] D. Antoniou and Schwartz, S. D., “

The stochastic separatrix and the reaction coordinate for complex systems

”, J. Chem. Phys., vol. 130, pp. 151103, 2009. jcp_130_151103_2009.pdf
2008
[76] S. Saen-oon, Quaytman, S., and Schwartz, S. D., “

Atomic detail of chemical transformation at the transition state of an enzymatic reaction

”, Proc. Natl. Acad. Sci. USA, vol. 105, pp. 16543, 2008. pnas_105_16543_2008.pdf pnas_105_16543_2008_si.pdf
[75] S. Saen-oon, Ghanem, M., Schramm, V., and Schwartz, S. D., “

Remote mutations and active site dynamics correlate with catalytic properties of PNP

”, Biophys. J., vol. 94, pp. 4078, 2008. biophysj_94_4078_2008.pdf
[74] S. Saen-oon, Schramm, V., and Schwartz, S. D., “

Transition path sampling study of the reaction catalyzed by Purine Nucleoside Phosphorylase

”, Zeit. Phys. Chemie, vol. 222, pp. 1359, 2008. zphyschem_222_1359_2008.pdf
[73] M. Ghanem, Saen-oon, S., Cahill, S., Schwartz, S. D., and Callendar, R., “

Tryptophan-free human PNP reveals catalytic site interactions

”, Biochemistry, vol. 47, pp. 3202, 2008. biochem_47_3202_2008.pdf
[72] D. Gelman and Schwartz, S. D., “

Tunneling dynamics with a mixed quantum-classical method: quantum corrected propagator combined with frozen Gaussian wave packets

”, J. Chem. Phys., vol. 129, pp. 024504, 2008. jcp_129_024504_2008.pdf
2007
[71] D. Antoniou, Gelman, D., and Schwartz, S. D., “

A new mixed quantum/semiclassical propagation method

”, J. Chem. Phys., vol. 126, pp. 184107, 2007. jcp_126_184107_2007.pdf
[70] P. Guinto, Manning, E., Schwartz, S. D., and Tardiff, J., “

Computational characterization of mutations in cardiac troponin T known to cause familial hypertrophic cardiomyopathy

”, J. Theor. Comp. Chem., vol. 6, pp. 413, 2007. jtcc_6_413_2007.pdf
[69] E. Pineda, Callendar, R., and Schwartz, S. D., “

Ligand binding and protein dynamics in lactate dehydrogenase

”, Biophys. J., vol. 93, pp. 1474, 2007. biophysj_93_1474_2007.pdf
[68] S. Quaytman and Schwartz, S. D., “

Reaction coordinate of an enzymatic reaction revealed by transition path sampling

”, Proc. Natl. Acad. Sci. USA, vol. 104, pp. 12253, 2007. pnas_104_12253_2007.pdf
[67] S. D. Schwartz, “

The quantum Kramers approach to enzymatic hydrogen transfer: protein dynamics as it couples to catalysis

”, in Hydrogen-transfer reactions, J. Hynes, Klinman, J., Limbach, H., and Schowen, R., Eds. Wiley-VCH, 2007, pp. 1209-1239. book_chapter_2007.pdf
2006
[66] D. Antoniou, Basner, J., Nunez, S., and Schwartz, S. D., “

Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis

”, Chem. Rev., vol. 106, pp. 3170, 2006. chemrev_106_3170_2006.pdf
[65] D. Antoniou, Basner, J., Nunez, S., and Schwartz, S. D., “

Effect of enzyme dynamics on catalytic activity

”, Adv. Phys. Org. Chem., vol. 41, pp. 317, 2006. advphysorgchem_41_317_2006.pdf
[64] S. Nunez, Wing, C., Antoniou, D., Schramm, V., and Schwartz, S. D., “

Insight into catalytically relevant correlated motions in human PNP

”, J. Phys. Chem. A, vol. 110, pp. 463, 2006. jpca_110_463_2006.pdf
[63] E. Pineda and Schwartz, S. D., “

Protein dynamics and catalysis: the problems of transition state theory and the subtleties of dynamic control

”, Phil. Trans. Roy. Soc. B, vol. 361, pp. 1433, 2006. philtransrb_361_1433_2006.pdf
[62] S. D. Schwartz, “

Vibrationally enhanced tunneling and KIE in enzymatic reactions

”, in Isotope effects in Chemistry and Biology, A. Kohen and Limbach, H., Eds. CRC Press, 2006, pp. 475-498. book_chapter_2006.pdf
2005
[61] S. D. Schwartz, “

A new semiclassical dynamics from the interaction representation

”, J. Theor. Comp. Chem., vol. 4, pp. 1093, 2005. jtcc_4_1093_2005.pdf
[60] S. D. Schwartz, “

Approximate quantum methods for rate computation in complex systems

”, in Handbook of materials modeling, S. Yip, Ed. Springer, 2005, pp. 1673-1689. book_chapter_2005.pdf
[59] B. Eritz-Berger, Nunez, S., Schwartz, S. D., and Tardiff, J., “

Changes in the chemical and dynamic properties of cardiac troponin T cause discrete cardiomyopathies in transgenic mice

”, Proc. Natl. Acad. Sci. USA, vol. 102, pp. 18219, 2005. pnas_102_18219_2005.pdf
[58] J. Basner and Schwartz, S. D., “

Enzyme dynamics helps catalyze a chemical reaction in atomic detail: a transition path sampling study

”, J. Am. Chem. Soc., vol. 127, pp. 3822, 2005. jacs_127_13822_2005.pdf

Pages