Publications

2021
[136] A. Baldo, Tardiff, J., and S, S. D., “

A proposed mechanism for the initial myosin binding event on the cardiac thin filament: a metadynamics study

”, J. Phys. Chem. Lett., vol. 12, pp. 3509-3513, 2021. jcpl_12_3509_2021.pdf jcpl_12_3509_2021_si.pdf
2020
[135] A. Baldo, Tardiff, J., and Schwartz, S. D., “

Mechanochemical function of myosin II: Investigation into the recovery stroke and ATP hydrolysis

”, J. Phys. Chem. B, vol. 124, pp. 10014-10023, 2020. jpcb_124_10014_2020.pdf jpcb_124_10014_2020_s1.pdf jpcb_124_10014_2020_s2.pdf jpcb_124_10014_2020_s3.pdf jpcb_124_10014_2020_s4.pdf
[134] J. Powers, Mason, A., Tardiff, J., Schwartz, S. D., Regnier, M., and Moussavi-Harami, F., “

Modulating the tension-time integral of the cardiac twitch prevents dilated cardiomyopathy in murine hearts

”, J. Clin. Invest. Insight, vol. 5, pp. 142446, 2020. jci_insight_2020_5_142446.pdf jci_insight_2020_5_142446_si.pdf
[133] D. Antoniou and Schwartz, S. D., “

Role of protein motions in catalysis by Formate Dehydrogenase

”, J. Phys. Chem. B, vol. 124, pp. 9483-9489, 2020. jpcb_124_9483_2020.pdf
[132] I. Zoi, Antoniou, D., and Schwartz, S. D., “

Linking protein dynamics to enzyme catalysis

”, in Comprehensive Natural Products III (Chemistry and Biology), vol. 4, Elsevier, 2020, pp. 578-587. compreh_nat_prod_2020.pdf
[131] X. Chen and Schwartz, S. D., “

Multiple reaction pathways in the morphinone reductase-catalyzed hydride transfer reaction

”, ACS Omega, vol. 5, pp. 23468-23480, 2020. acsomega_5_23468_2020.pdf acsomega_5_23468_2020_si.pdf
[130] J. Schafer and Schwartz, S. D., “

Directed evolution's influence on rapid density fluctuations illustrates how protein dynamics can become coupled to chemistry

”, ACS Catalysis, vol. 10, pp. -8476-8484, 2020. acscatal_10_8476_2020.pdf acscatal_10_8476_2020_si.pdf
[129] C. Luft, Munusamy, E., Pemberton, J., and Schwartz, S. D., “

A classical molecular dynamics simulation study of interfacial and bulk solution aggregation properties of dirhamnolipids

”, J. Phys. Chem. B, vol. 124, pp. 814-827, 2020. jpcb_124_814_2020.pdf
2018
[124] R. Harijan, Zoi, I., Antoniou, D., Schwartz, S. D., and Schramm, V. L., “

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

”, Proc. Natl. Acad. Sci. USA, vol. 115, pp. 2609-2616, 2018. pnas_115_e6209_2018.pdf pnas_115_e6209_2018_si.pdf
[123] M. Williams, Tardiff, J., and Schwartz, S. D., “

The mechanism of cardiac tropomyosin transitions on filamentous actin as revealed by all atom steered molecular dynamics simulations

”, J. Phys. Chem. Lett., vol. 9, pp. 3301-3306, 2018. jpcl_9_3301_2018.pdf jpcl_9_3301_2018_si.pdf
[122] E. Munusamy, Luft, C., Pemberton, J., and Schwartz, S. D., “

Unraveling the differential aggregation of anionic and nonionic monorhamnolipids at air-water and oil-water interfaces: a classical molecular dynamics simulation study

”, J. Phys. Chem. B, vol. 122, pp. 6403-6416, 2018. jpcb_122_6403_2018.pdf jpcb_122_6403_2018_si.pdf
[121] V. L. Schramm and Schwartz, S. D., “

Promoting vibrations and the function of enzymes. Emerging theoretical and experimental convergence

”, Biochemistry, vol. 57, pp. 3299-3308, 2018. biochem_57_3299_2018.pdf
[120] X. Chen and Schwartz, S. D., “

Directed evolution as a probe of rate promoting vibrations introduced via mutational change

”, Biochemistry, vol. 57, pp. 3289-3298, 2018. biochem_57_3289_2018.pdf
[119] C. Luft, Munusamy, E., Pemberton, J., and Schwartz, S. D., “

Molecular dynamics simulation of the oil sequestration properties of a nonionic rhamnolipid

”, J. Phys. Chem. B, vol. 122, pp. 3944-3952, 2018. jpcb_122_3944_2018.pdf jpcb_122_3944_2018_si.pdf
[118] N. Bras, Fernandes, P., Ramos, M., and Schwartz, S. D., “

Mechanistic insights on human phosphoglucomutase revealed by transition path sampling and molecular dynamics calculations

”, Chem. Eur. J, vol. 24, pp. 1978-1987, 2018. chemeurj_24_1978_2018.pdf chemeurj_24_1978_2018_si.pdf
2017
[117] I. Zoi, Antoniou, D., and Schwartz, S. D., “

Electric fields and fast protein dynamics in enzymes

”, J. Phys. Chem. Lett., vol. 8, pp. 6165-6170, 2017. jpcl_8_6165_2017.pdf jpcl_8_6165_2017_si.pdf
[116] R. Eismin, Munusamy, E., Kegel, L., Hogan, D., Schwartz, S. D., and Pemberton, J., “

Evolution of aggregate structure in solutions of anionic monorhamnolipids: experimental and computational results

”, Langmuir, vol. 33, pp. 7412-7424, 2017. langmuir_33_7412_2017.pdf langmuir_33_7412_2017_si.pdf
[115] I. Zoi, Antoniou, D., and Schwartz, S. D., “

Incorporating fast protein dynamics into enzyme design: a proposed mutant aromatic amine dehydrogenase

”, J. Phys. Chem. B, vol. 121, pp. 7290-7298, 2017. jpcb_121_7290_2017.pdf jpcb_121_7290_2017_si.pdf
[114] M. McConnell, Williams, M., Lynn, M., Schwartz, B., Schwartz, S. D., and Tardiff, J., “

Clinically Divergent Mutation Effects on the Structure and Function of the Human Cardiac Tropomyosin Overlap

”, Biochemistry, vol. 56, pp. 3403-3413, 2017. biochem_56_3403_2017.pdf biochem_56_3403_2017_si.pdf
[113] R. Harijan, Zoi, I., Antoniou, D., Schwartz, S. D., and Schramm, V. L., “

Catalytic-site design for inverse heavy-enzyme isotope effects in human PNP

”, Proc. Natl. Acad. Sci. USA, vol. 114, pp. 6456-6461, 2017. pnas_114_6456_2017.pdf pnas_114_6456_2017_si.pdf
[112] E. Munusamy, Luft, C., Pemberton, J., and Schwartz, S. D., “

Structural properties of nonionic monorhamnolipid aggregates in water studied by classical molecular dynamics simulations

”, J. Phys. Chem. B, vol. 121, pp. 5781-5793, 2017. jpcb_121_5781_2017.pdf jpcb_121_5781_2017_si.pdf force_field_parameters.txt

Pages