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  • 2020
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Author

  • Steven D Schwartz
2020

A Classical Molecular Dynamics Simulation Study of Interfacial and Bulk Solution Aggregation Properties of Dirhamnolipids

Luft, C. M., Munusamy, E., Pemberton, J. E. & Schwartz, S. D., Feb 6 2020, In : Journal of Physical Chemistry B. 124, 5, p. 814-827 14 p.

Research output: Contribution to journalArticle

2019

Examining the origin of catalytic power of Catechol O-Methyltransferase

Chen, X. & Schwartz, S. D., Jan 1 2019, (Accepted/In press) In : ACS Catalysis.

Research output: Contribution to journalArticle

FRET-based analysis of the cardiac troponin T linker region reveals the structural basis of the hypertrophic cardiomyopathy-causing Δ160E mutation

Abdullah, S., Lynn, M. L., McConnell, M. T., Klass, M. M., Baldo, A. P., Schwartz, S. D. & Tardiff, J. C., Oct 4 2019, In : Journal of Biological Chemistry. 294, 40, p. 14634-14647 14 p.

Research output: Contribution to journalArticle

2 Scopus citations

Optimization of the Turnover in Artificial Enzymes via Directed Evolution Results in the Coupling of Protein Dynamics to Chemistry

Schafer, J. W., Zoi, I., Antoniou, D. & Schwartz, S. D., Jul 3 2019, In : Journal of the American Chemical Society. 141, 26, p. 10431-10439 9 p.

Research output: Contribution to journalArticle

4 Scopus citations

Proof of Principle that Molecular Modeling Followed by a Biophysical Experiment Can Develop Small Molecules that Restore Function to the Cardiac Thin Filament in the Presence of Cardiomyopathic Mutations

Szatkowski, L., Lynn, M. L., Holeman, T., Williams, M. R., Baldo, A. P., Tardiff, J. C. & Schwartz, S. D., Apr 9 2019, In : ACS Omega. 4, 4, p. 6492-6501 10 p.

Research output: Contribution to journalArticle

Open Access
2 Scopus citations
2018

Directed Evolution as a Probe of Rate Promoting Vibrations Introduced via Mutational Change

Chen, X. & Schwartz, S. D., Jun 12 2018, In : Biochemistry. 57, 23, p. 3289-3298 10 p.

Research output: Contribution to journalArticle

3 Scopus citations

Inverse enzyme isotope effects in human purine nucleoside phosphorylase with heavy asparagine labels

Harijan, R. K., Zoi, I., Antoniou, D., Schwartz, S. D. & Schramm, V. L., Jul 3 2018, In : Proceedings of the National Academy of Sciences of the United States of America. 115, 27, p. E6209-E6216

Research output: Contribution to journalArticle

7 Scopus citations

Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations

Brás, N. F., Fernandes, P. A., Ramos, M. J. & Schwartz, S. D., Feb 6 2018, In : Chemistry - A European Journal. 24, 8, p. 1978-1987 10 p.

Research output: Contribution to journalArticle

3 Scopus citations

Molecular Dynamics Simulation of the Oil Sequestration Properties of a Nonionic Rhamnolipid

Luft, C. M., Munusamy, E., Pemberton, J. E. & Schwartz, S. D., Apr 12 2018, In : Journal of Physical Chemistry B. 122, 14, p. 3944-3952 9 p.

Research output: Contribution to journalArticle

5 Scopus citations

Promoting Vibrations and the Function of Enzymes. Emerging Theoretical and Experimental Convergence

Schramm, V. L. & Schwartz, S. D., Jun 19 2018, In : Biochemistry. 57, 24, p. 3299-3308 10 p.

Research output: Contribution to journalReview article

12 Scopus citations
4 Scopus citations
2 Scopus citations
2016

Atomic resolution probe for allostery in the regulatory thin filament

Williams, M. R., Lehman, S. J., Tardiff, J. C. & Schwartz, S. D., Mar 22 2016, In : Proceedings of the National Academy of Sciences of the United States of America. 113, 12, p. 3257-3262 6 p.

Research output: Contribution to journalArticle

36 Scopus citations
9 Scopus citations

Enzymatic Kinetic Isotope Effects from First-Principles Path Sampling Calculations

Varga, M. J. & Schwartz, S. D., Apr 12 2016, In : Journal of Chemical Theory and Computation. 12, 4, p. 2047-2054 8 p.

Research output: Contribution to journalArticle

7 Scopus citations

Hydride Transfer in DHFR by Transition Path Sampling, Kinetic Isotope Effects, and Heavy Enzyme Studies

Wang, Z., Antoniou, D., Schwartz, S. D. & Schramm, V. L., Jan 19 2016, In : Biochemistry. 55, 1, p. 157-166 10 p.

Research output: Contribution to journalArticle

24 Scopus citations

Modulating Enzyme Catalysis through Mutations Designed to Alter Rapid Protein Dynamics

Zoi, I., Suarez, J., Antoniou, D., Cameron, S. A., Schramm, V. L. & Schwartz, S. D., Mar 16 2016, In : Journal of the American Chemical Society. 138, 10, p. 3403-3409 7 p.

Research output: Contribution to journalArticle

20 Scopus citations

Path Sampling Methods for Enzymatic Quantum Particle Transfer Reactions

Dzierlenga, M. W., Varga, M. J. & Schwartz, S. D., 2016, In : Methods in Enzymology. 578, p. 21-43 23 p.

Research output: Contribution to journalReview article

3 Scopus citations

Phase Space Bottlenecks in Enzymatic Reactions

Antoniou, D. & Schwartz, S. D., Jan 28 2016, In : Journal of Physical Chemistry B. 120, 3, p. 433-439 7 p.

Research output: Contribution to journalArticle

4 Scopus citations

Targeting a Rate-Promoting Vibration with an Allosteric Mediator in Lactate Dehydrogenase

Dzierlenga, M. W. & Schwartz, S. D., Jul 7 2016, In : Journal of Physical Chemistry Letters. 7, 13, p. 2591-2596 6 p.

Research output: Contribution to journalArticle

7 Scopus citations
2015

Another look at the mechanisms of hydride transfer enzymes with quantum and classical transition path sampling

Dzierlenga, M. W., Antoniou, D. & Schwartz, S. D., Apr 2 2015, In : Journal of Physical Chemistry Letters. 6, 7, p. 1177-1181 5 p.

Research output: Contribution to journalArticle

19 Scopus citations

Azepinone-containing tetrapeptide analogues of melanotropin lead to selective h MC4R agonists and h MC5R antagonist

Van Der Poorten, O., Fehér, K., Buysse, K., Feytens, D., Zoi, I., Schwartz, S. D., Martins, J. C., Tourwé, D., Cai, M., Hruby, V. J. & Ballet, S., Feb 12 2015, In : ACS Medicinal Chemistry Letters. 6, 2, p. 192-197 6 p.

Research output: Contribution to journalArticle

6 Scopus citations

Enzyme homologues have distinct reaction paths through their transition states

Zoi, I., Motley, M. W., Antoniou, D., Schramm, V. L. & Schwartz, S. D., Mar 5 2015, In : Journal of Physical Chemistry B. 119, 9, p. 3662-3668 7 p.

Research output: Contribution to journalArticle

7 Scopus citations

Evolution alters the enzymatic reaction coordinate of dihydrofolate reductase

Masterson, J. E. & Schwartz, S. D., Jan 22 2015, In : Journal of Physical Chemistry B. 119, 3, p. 989-996 8 p.

Research output: Contribution to journalArticle

11 Scopus citations

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

Pan, X. & Schwartz, S. D., Apr 30 2015, In : Journal of Physical Chemistry B. 119, 17, p. 5430-5436 7 p.

Research output: Contribution to journalArticle

8 Scopus citations
2014

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

Masterson, J. E. & Schwartz, S. D., Oct 17 2014, In : Chemical Physics. 442, p. 132-136 5 p.

Research output: Contribution to journalArticle

6 Scopus citations
2013

Changes in protein architecture and subpicosecond protein dynamics impact the reaction catalyzed by lactate dehydrogenase

Masterson, J. E. & Schwartz, S. D., Aug 15 2013, In : Journal of Physical Chemistry A. 117, 32, p. 7107-7113 7 p.

Research output: Contribution to journalArticle

29 Scopus citations

Conformational freedom in tight binding enzymatic transition-state analogues

Motley, M. W., Schramm, V. L. & Schwartz, S. D., Aug 22 2013, In : Journal of Physical Chemistry B. 117, 33, p. 9591-9597 7 p.

Research output: Contribution to journalArticle

7 Scopus citations

Protein dynamics and the enzymatic reaction coordinate

Schwartz, S. D., Dec 1 2013, Dynamics in Enzyme Catalysis. Klinman, J. & Hammes-Schiffer, S. (eds.). p. 189-208 20 p. (Topics in Current Chemistry; vol. 337).

Research output: Chapter in Book/Report/Conference proceedingChapter

19 Scopus citations
2012

Barrier crossing in dihydrofolate reductase does not involve a rate-promoting vibration

Dametto, M., Antoniou, D. & Schwartz, S. D., May 10 2012, In : Molecular Physics. 110, 9-10, p. 531-536 6 p.

Research output: Contribution to journalArticle

39 Scopus citations

Mass modulation of protein dynamics associated with barrier crossing in purine nucleoside phosphorylase

Antoniou, D., Ge, X., Schramm, V. L. & Schwartz, S. D., Dec 6 2012, In : Journal of Physical Chemistry Letters. 3, 23, p. 3538-3544 7 p.

Research output: Contribution to journalArticle

40 Scopus citations

Molecular effects of familial hypertrophic cardiomyopathy-related mutations in the TNT1 domain of cTnT

Manning, E. P., Tardiff, J. C. & Schwartz, S. D., Aug 3 2012, In : Journal of Molecular Biology. 421, 1, p. 54-66 13 p.

Research output: Contribution to journalArticle

24 Scopus citations
2011

A model of calcium activation of the cardiac thin filament

Manning, E. P., Tardiff, J. C. & Schwartz, S. D., Aug 30 2011, In : Biochemistry. 50, 34, p. 7405-7413 9 p.

Research output: Contribution to journalArticle

51 Scopus citations
1 Scopus citations

Protein dynamics and enzymatic chemical barrier passage

Antoniou, D. & Schwartz, S. D., Dec 29 2011, In : Journal of Physical Chemistry B. 115, 51, p. 15147-15158 12 p.

Research output: Contribution to journalArticle

38 Scopus citations
4 Scopus citations

The promoting vibration in human heart lactate dehydrogenase is a preferred vibrational channel

Davarifar, A., Antoniou, D. & Schwartz, S. D., Dec 29 2011, In : Journal of Physical Chemistry B. 115, 51, p. 15439-15444 6 p.

Research output: Contribution to journalArticle

15 Scopus citations

Toward identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method

Antoniou, D. & Schwartz, S. D., Mar 17 2011, In : Journal of Physical Chemistry B. 115, 10, p. 2465-2469 5 p.

Research output: Contribution to journalArticle

28 Scopus citations