Publications

2004
[57] J. Mincer, Nunez, S., and Schwartz, S. D., “

Coupling protein dynamics to reaction center electron density in enzymes: an electronic protein promoting vibration in human PNP

”, J. Theor. Comp. Chem., vol. 3, pp. 501, 2004. jtcc_3_501_2004.pdf
[56] J. Basner and Schwartz, S. D., “

Donor-acceptor distance and protein promoting vibration coupling as a mechanism for kinetic control in isozymes of human LDH

”, J. Phys. Chem. B, vol. 108, pp. 444, 2004. jpcb_108_444_2004.pdf
[55] S. Nunez, Antoniou, D., Schramm, V., and Schwartz, S. D., “

Electronic promoting motions in human purine nucleoside phosphorylase: a molecular dynamics and hybrid QM/MM study

”, J. Am. Chem. Soc., vol. 126, pp. 15720, 2004. jacs_126_15720_2004.pdf
[54] J. Mincer and Schwartz, S. D., “

Rate-promoting vibrations and coupled hydrogen-electron transfer reactions in the condensed phase: a model for enzymatic catalysis

”, J. Chem. Phys., vol. 120, pp. 7755, 2004. jcp_120_7755_2004.pdf
[53] D. Antoniou, Abolfath, R., and Schwartz, S. D., “

Transition path sampling study of classical rate-promoting vibrations

”, J. Chem. Phys., vol. 121, pp. 6442, 2004. jcp_121_6442_2004.pdf
2003
[52] J. Mincer and Schwartz, S. D., “

A computational method to identify residues important in creating a protein promoting-vibration in enzymes

”, J. Phys. Chem. B, vol. 107, pp. 366, 2003. jpcb_107_366_2003.pdf
[51] D. Antoniou and Schwartz, S. D., “

Low-frequency collective motions in proteins

”, J. Theor. Comp. Chem., vol. 2, pp. 163, 2003. jtcc_2_163_2003.pdf
[50] J. Mincer and Schwartz, S. D., “

Protein promoting vibrations in enzyme catalysis: a conserved evolution motif

”, J. Proteom. Res., vol. 2, pp. 437, 2003.
[49] C. Kalyanaraman and Schwartz, S. D., “

Response to comment

”, J. Phys. Chem. B, vol. 107, pp. 12372, 2003. jpcb_107_12372_2003.pdf
[48] D. Antoniou and Schwartz, S. D., “

The Langevin equation in momentum space

”, J. Chem. Phys., vol. 119, pp. 11329, 2003. jcp_119_11329_2003.pdf
2002
[47] D. Antoniou, Caratzoulas, S., Mincer, J., and Schwartz, S. D., “

Barrier passage and protein dynamics in enzymatically catalyzed reactions

”, Eur. J. Biochem., vol. 269, pp. 3103, 2002. ejb_269_3103_2002.pdf
[46] C. Kalyanaraman and Schwartz, S. D., “

Effect of active site mutation Phe 93->Trp in the horse liver alcohol dehydrogenase enzyme on catalysis: a molecular dynamics study

”, J. Phys. Chem. B, vol. 106, pp. 13111, 2002. jpcb_106_13111_2002.pdf
[45] S. Caratzoulas, Mincer, J., and Schwartz, S. D., “

Identification of a protein promoting vibration in the reaction catalyzed by horse liver alcohol dehydrogenase

”, J. Am. Chem. Soc., vol. 124, pp. 3270, 2002. jacs_124_3270_2002.pdf
2001
[44] S. Caratzoulas and Schwartz, S. D., “

A computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases

”, J. Chem. Phys., vol. 114, pp. 2910, 2001. jcp_114_2910_2001.pdf
[43] D. Antoniou and Schwartz, S. D., “

Harmonic collective modes in atomic liquids

”, J. Chem. Phys., vol. 115, pp. 4670, 2001. jcp_115_4670_2001.pdf
[42] D. Antoniou and Schwartz, S. D., “

Internal enzyme motions as a source of catalytic activity: rate promoting vibrations and hydrogen tunneling

”, J. Phys. Chem. B, vol. 105, pp. 5553, 2001. jpcb_105_5553_2001.pdf
[41] R. Karmacharya, Antoniou, D., and Schwartz, S. D., “

Nonequilibrium solvation and the quantum Kramers problem: proton transfer in aqueous glycine

”, J. Phys. Chem. A, vol. 105, pp. 2563, 2001. jpca_105_2563_2001.pdf
2000
[40] B. Braunheim and Schwartz, S. D., “

Neural network methods for identification and optimization of quantum mechanical features needed for bioactivity

”, J. Theor. Biol., vol. 26, pp. 27, 2000. jtb_206_27_2000.pdf
[39] D. Antoniou and Schwartz, S. D., “

Proton transfer in condensed phases: Beyond the quantum Kramers paradigm

”, in Theoretical Methods in Condensed Phase Chemistry, Kluwer, 2000. book_chapter_2000.pdf
[38] S. D. Schwartz, “

Quantum dynamics in condensed phases via extended modes and exact interaction propagator relations

”, J. Chem. Phys., vol. 113, pp. 7437, 2000. jcp_113_7437_2000.pdf
[37] B. Braunheim, Bagdassarian, C., Schramm, V. L., and Schwartz, S. D., “

Quantun neural netowrks can predict binding free energy for enzymatic inhibitors

”, Int. J. Quant. Chem., vol. 78, pp. 195, 2000. intjqchem_78_195_2000.pdf
[36] (editor),

Theoretical methods in condensed phase chemistry

. Kluwer, 2000.
1999
[35] D. Antoniou and Schwartz, S. D., “

A molecular dynamics quantum Kramers study of proton transfer in solution

”, J. Chem. Phys., vol. 110, pp. 465, 1999. jcp_110_465_1999.pdf
[34] B. Braunheim and Schwartz, S. D., “

Computational methods for transition state and inhibitor recognition

”, Methods in Enzymology, vol. 308, pp. 398, 1999. methenzym_308_398_1999.pdf
[33] B. Braunheim, Miles, R., Schramm, V., and Schwartz, S. D., “

Prediction of inhibitor binding free energies by quantum neural networks: nucleoside analogues binding to trypanosomal nucleoside hydrolase

”, Biochemistry, vol. 38, pp. 16076, 1999. biochem_38_16076_1999.pdf

Pages