Publications

2013
Masterson, J., and S. D. Schwartz, "Changes in protein architecture and subpsec protein dynamics impact the reaction catalyzed by LDH", J. Phys. Chem. A, pp. accepted for publication, 2013. jpca_tbp_2013.pdf
2012
Dametto, M., D. Antoniou, and S. D. Schwartz, "Barrier crossing in DHFR does not involve a rate-promoting vibration", Mol. Phys., vol. 110, pp. 531 , 2012. molphys_110_531_2012.pdf
Antoniou, D., X. Ge, V. L. Schramm, and S. D. Schwartz, "Mass modulation of protein dynamics associated with barrier crossing in PNP", J. Phys. Chem. Lett, vol. 3, pp. 3538-3544, 2012. jpcl_3_3538_2012.pdf
Manning, E., J. C. Tardiff, and S. D. Schwartz, "Molecular effects of familial hypertrophic cardiopathy-related mutations in the TNT1 domain of cTnT", J. Mol. Biol., vol. 421, pp. 54, 2012. jmb_421_54_2012.pdfjmb_421_54_2012_si.pdf
2011
Gelman, D., and S. D. Schwartz, "Finite temperature application of the corrected propagator method to reactive dynamics in a condensed-phase environment", J. Chem. Phys., vol. 134, pp. 034109, 2011. jcp_134_034109_2011.pdf
Manning, E., J. C. Tardiff, and S. D. Schwartz, "A model of Calcium activation of the cardiac thin filament.", Biochemistry, vol. 50, pp. 7405, 2011. biochem_50_7405_2011.pdfbiochem_50_7405_2011_si.pdf
Davarifar, A., D. Antoniou, and S. D. Schwartz, "The promoting vibration in LDH is a preferred vibrational channel", J. Phys. Chem. B, vol. 115, pp. 15439, 2011. jpcb_115_15439_2011.pdf
Antoniou, D., and S. D. Schwartz, "Protein dynamics and enzymatic chemical barrier passage", J. Phys. Chem. B, vol. 115, pp. 15147, 2011. jpcb_115_15147_2011.pdf
Antoniou, D., and S. D. Schwartz, "Reply to "Comment on ", J. Phys. Chem. B, vol. 115, pp. 12674, 2011. jpcb_115_12674_2011.pdf
Antoniou, D., and S. D. Schwartz, "Towards identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method", J. Phys. Chem. B, vol. 115, pp. 2465, 2011. jpcb_115_2465_2011.pdf
2010
Gelman, D., and S. D. Schwartz, "Dissipative dynamics with the corrected propagator method", Chem. Phys., vol. 370, pp. 62, 2010. cp_370_62_2010.pdf
Quaytman, S., E. Pineda, and S. D. Schwartz, "On the origin of the chemical barrier and tunneling in enzymes", J. Phys. Org. Chem., vol. 23, pp. 690, 2010. jpco_23_690_2010.pdf
Pineda, E., D. Antoniou, and S. D. Schwartz, "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
Antoniou, D., and S. D. Schwartz, "Approximate inclusion of quantum effects in TPS", J. Chem. Phys., vol. 131, pp. 224111, 2009. jcp_131_224111_2009.pdf
Quaytman, S., and S. D. Schwartz, "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
Schwartz, S. D., and V. Schramm, "Enzymatic transition states and dynamic motion in barrier crossing", Nature Chem. Biol., vol. 5, pp. 551, 2009. naturechembio_5_551_2009.pdf
Gelman, D., and S. D. Schwartz, "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
Antoniou, D., and S. D. Schwartz, "The stochastic separatrix and the reaction coordinate for complex systems", J. Chem. Phys., vol. 130, pp. 151103, 2009. jcp_130_134110_2009.pdf
2008
Saen-oon, S., S. Quaytman, V. Schramm, and S. D. Schwartz, "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.pdfpnas_105_16543_2008_si.pdf
Saen-oon, S., M. Ghanem, V. Schramm, and S. D. Schwartz, "Remote mutations and active site dynamics correlate with catalytic properties of PNP", Biophys. J., vol. 94, pp. 4078, 2008. biophysj_94_4078_2008.pdf
Saen-oon, S., V. Schramm, and S. D. Schwartz, "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
Ghanem, M., S. Saen-oon, N. Zhadin, C. Wing, S. Cahill, S. D. Schwartz, R. Callender, and V. Schramm, "Tryptophan-free human PNP reveals catalytic site interactions", Biochemistry, vol. 47, pp. 3202, 2008. biochem_47_3202_2008.pdf
Gelman, D., and S. D. Schwartz, "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
Guinto, P., E. Manning, S. D. Schwartz, and J. C. Tardiff, "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
Pineda, E., R. Callender, and S. D. Schwartz, "Ligand binding and protein dynamics in lactate dehydrogenase", Biophys. J., vol. 93, pp. 1474, 2007. biophysj_93_1474_2007.pdf