Publications

2016
[107] M. Varga and Schwartz, S. D., “

Enzymatic kinetic isotope effects from first-principles path sampling calculations

”, J Chem Theory Comput, vol. 12, pp. 2047-2054, 2016. jctc_12_2047_2016.pdf
[106] M. Williams, Lehman, S., Tardiff, J., and Schwartz, S. D., “

Atomic resolution probe for allostery in the regulatory thin filament

”, Proc. Natl. Acad. Sci. USA, vol. 113, pp. 3257-3262, 2016. pnas_113_3257_2016.pdf pnas_113_3257_2016_si.pdf average_structure.pdb_.zip
[105] I. Zoi, Suarez, J., Antoniou, D., Cameron, S., Schramm, V. L., and Schwartz, S. D., “

Modulating enzyme catalysis through mutations designed to alter rapid protein dynamics

”, J. Am. Chem. Soc., vol. 138, pp. 3403-3409, 2016. jacs_138_3403_2016.pdf jacs_138_3403_2016_si.pdf
[104] D. Antoniou and Schwartz, S. D., “

Phase space bottlenecks in enzymatic reactions

”, J. Phys. Chem. B, vol. 120, pp. 433-439, 2016. jpcb_120_433_2016.pdf
[103] Z. Wang, Antoniou, D., Schwartz, S. D., and Schramm, V. L., “

Hydride transfer in DHFR by transition path sampling, kinetic isotope effects, and heavy enzyme studies

”, Biochemistry, vol. 55, pp. 157-166, 2016. biochem_55_157_2016.pdf biochem_55_157_2016_si.pdf
2015
[102] X. Pan and Schwartz, S. D., “

Free Energy Surface of the Michaelis Complex of Lactate Dehydrogenase: A Network Analysis of Microsecond Simulations

”, J. Phys. Chem. B, vol. 119, pp. 5430-5436, 2015. jpcb_119_5430_2015.pdf jpcb_119_5430_2015_si.pdf
[101] M. Dzierlenga, Antoniou, D., and Schwartz, S. D., “

Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling

”, J. Phys. Chem. Lett., vol. 6, pp. 1177-1181, 2015. jpcl_6_1177_2015.pdf jpcl_6_1177_2015_si.pdf
[100] I. Zoi, Motley, M., Antoniou, D., Schramm, V. L., and Schwartz, S. D., “

Enzyme homologues have distinct reaction paths through their transition states

”, J. Phys. Chem. B, vol. 119, pp. 3662-3668, 2015. jpcb_119_3662_2015.pdf jpcb_119_3662_2015_si.pdf jpcb_119_3662_2015_1.mpeg jpcb_119_3662_2015_2.mpeg
[99] O. v. der Poorten, Zoi, I., Schwartz, S. D., Cai, M., Hruby, V., and Ballet, S., “

Azepinone-Containing Tetrapeptide Analogues of Melanotropin Lead to Selective hMC4R Agonists and hMC5R Antagonist

”, Medicinal Chemistry Letters, vol. 6, pp. 192-197, 2015. medchemlett_6_192_2015.pdf
[98] J. Masterson and Schwartz, S. D., “

Evolution alters the enzymatic reaction coordinate of dihydrofolate reductase

”, J. Phys. Chem. B, vol. 119, pp. 989-996, 2015. jpcb_119_989_2015.pdf
2014
[97] J. Masterson and Schwartz, S. D., “

The enzymatic reaction catalyzed by lactate dehydrogenase exhibits one dominant reaction path

”, Chem. Phys., vol. 442, pp. 132-136, 2014. chemphys_442_132_2014.pdf
2013
[96] J. Masterson and Schwartz, S. D., “

Changes in protein architecture and subpsec protein dynamics impact the reaction catalyzed by LDH

”, J. Phys. Chem. A, vol. 117, pp. 7107, 2013. jpca_117_7107_2013.pdf
[95] M. Motley, Schramm, V., and Schwartz, S. D., “

Conformational freedom in tight binding enzymatic transition state analogues

”, J. Phys. Chem. B, vol. 117, pp. 9591, 2013. jpcb_117_9591_2013.pdf jpcb_117_9591_2013_si.pdf
[94] S. D. Schwartz, “

Protein dynamics and the enzymatic reaction coordinate

”, Top. Curr. Chem., vol. 337, pp. 189, 2013. topcurrchem_337_189_2013.pdf
2012
[93] M. Dametto, Antoniou, D., and Schwartz, S. D., “

Barrier crossing in DHFR does not involve a rate-promoting vibration

”, Mol. Phys., vol. 110, pp. 531, 2012. molphys_110_531_2012.pdf
[92] D. Antoniou, Ge, X., Schramm, V., and Schwartz, S. D., “

Mass modulation of protein dynamics associated with barrier crossing in PNP

”, J. Phys. Chem. Lett., vol. 3, pp. 3538, 2012. jpcl_3_3538_2012.pdf
[91] E. Manning, Tardiff, J., and Schwartz, S. D., “

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.pdf jmb_421_54_2012_si.pdf
2011
[90] E. Manning, Tardiff, J., and Schwartz, S. D., “

A model of Calcium activation of the cardiac thin filament

”, Biochemistry, vol. 50, pp. 7405, 2011. biochem_50_7405_2011.pdf biochem_50_7405_2011_si.pdf
[89] D. Gelman and Schwartz, S. D., “

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
[88] D. Antoniou and Schwartz, S. D., “

Protein dynamics and enzymatic chemical barrier passage

”, J. Phys. Chem. B, vol. 115, pp. 15147, 2011. jpcb_115_15147_2011.pdf
[87] D. Antoniou and Schwartz, S. D., “

Reply to Comment

”, J. Phys. Chem. B, vol. 115, pp. 12674, 2011. jpcb_115_12674_2011.pdf
[86] A. Davarifar, Antoniou, D., and Schwartz, S. D., “

The promoting vibration in LDH is a preferred vibrational channel

”, J. Phys. Chem. B, vol. 115, pp. 15439, 2011. jpcb_115_15439_2011.pdf
[85] D. Antoniou and Schwartz, S. D., “

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
[84] D. Gelman and Schwartz, S. D., “

Dissipative dynamics with the corrected propagator method

”, Chem. Phys., vol. 370, pp. 62, 2010. cp_370_62_2010.pdf
[83] S. Quaytman, Pineda, E., and Schwartz, S. D., “

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

Pages