Publications:
(25) Eberhart, M. E., Alexandrova, A. N., Ajmera, P., Bim. D., Chaturvedi, S. S., Vargas, S., Wilson, T. R. "Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes" Chem. Rev. 2025. https://doi.org/10.1021/acs.chemrev.4c00471.
(24) Ajmera, P., Vargas, S., Chaturvedi, S. S., Hennefarth, M., Alexandrova, A. N. "PyCPET-Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics" https://doi.org/10.26434/chemrxiv-2024-r3thp.
(23) Vargas, S., Chaturvedi, S. S., Alexandrova, A. N. "Machine-Learning Prediction of Protein Function from the Portrait of Its Intramolecular Electric Field" J. Am. Chem. Soc. 2024, 146(41), 28375–28383.
(22) Thomas, M. G., Simahudeen, B. JSR., Chaturvedi, S. S., Gorantla, K. R., White, W., Wildey, J., Schofield, C. J., Christov, C. Z. “The Unique Role of the Second Coordination Sphere to Unlock and Control Catalysis in Nonheme Fe(II)/2-Oxoglutarate Histone Demethylase KDM2A” Inorg. Chem. 2024, 63, 23, 10737–10755.
(21) Chaturvedi, S. S., Vargas, S., Ajmera, P., Alexandrova, A. N. "Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field", J. Am. Chem. Soc. 2024, 146(24), 16670–16680.
(20) Varghese, A., Waheed, S. O., Chaturvedi, S. S., DiCastri, I., LaRouche, Ciara., Kasi, B., Lehnert, N., Li, D., Christov, C. Z., Karabencheva-Christova, T. G. "Revealing the catalytic strategy of FTO" Chem Catalysis, 2023, 3, 100732.
(19) Chaturvedi, S. S., Bim, D., Christov, C. Z., Alexandrova, A. N. "From random to rational: improving enzyme design through electric fields, second coordination sphere interactions and conformational dynamics", Chem. Sci., 2023, 14, 10997-11011.
(18) Simahudeen, B. JSR., Chaturvedi, S. S., Warner, C., Wildey, J., White, W., Thompson, M., Schofield, C. J., Christov, C. Z. “Catalysis by KDM6 Histone Demethylases – A Synergy between the Non-Heme Iron(II) Center, Second Coordination Sphere, and Long-Range Interactions”, Chem. Eur. J., 2023, 29(51), e202301305. (Selected for the front cover).
(17) Chaturvedi, S. S., Simahudeen B. JSR., Ramanan, R., Rankin, J. A., Hu, J., Hausinger, R. P., Christov, C. Z. “Can an external electric field switch between ethylene formation and l-arginine hydroxylation in the ethylene forming enzyme?”, Phys. Chem. Chem. Phys., 2023, 25, 13772-13783.
(16) Chaturvedi, S. S., Thomas, M. G., Wildey, J., Warner, C., White, W., Schofield, C. J., Hu, J., Hausinger, R. P., Karabencheva-Christova, T. G., Christov, C. Z. “Dioxygen Binding Is Controlled by the Protein Environment in Non-heme FeII and 2-Oxoglutarate Oxygenases: A Study on Histone Demethylase PHF8 and an Ethylene-Forming Enzyme”, Chem. Eur. J., 2023, 29(24), e202300138.
(15) Chaturvedi, S. S. "Multilevel Computational Investigation into the Dynamics and Reaction Mechanisms of Non-Heme Iron and 2-Oxoglutarate Dependent Enzymes" Michigan Technological University, 2022.
(14) Chaturvedi, S. S., Simahudeen B. JSR., Waheed, S. O., Wildey, J., Warner, C., Schofield, C. J., Karabencheva-Christova, T. G., Christov, C. Z. “Can second coordination sphere and long-range interactions modulate hydrogen atom transfer in a non-heme Fe(II)-dependent histone demethylase?”, JACS Au, 2022, 2 (9), 2169-2186.
(13) Waheed, S. O., Varghese, A., Chaturvedi, S. S., Karabencheva-Christova, T. G., Christov, C. Z. “How human TET2 enzyme catalyzes the oxidation of unnatural cytosine modifications in double-stranded DNA”, ACS Catal., 2022, 12(9), 5327-5344.
(12) Varghese, A., Chaturvedi, S. S., DiCastri, B., Mehler, E., Fields, G. B., Karabencheva-Christova, T. G. "Front Cover: Effects of the Nature of Metal Ion, Protein and Substrate on the Catalytic Center in Matrix Metalloproteinase-1: Insights from Multilevel MD, QM/MM and QM Studies" ChemPhysChem., 2021, 23(4), e202200047.
(11) Varghese, A., Chaturvedi, S. S., DiCastri, B., Mehler, E., Fields, G. B., Karabencheva-Christova, T. G. “Effects of the nature of metal ion, protein and substrate on the catalytic center in Matrix Metalloproteinase-1: Insights from Multilevel MD, QM/MM and QM studies”, ChemPhysChem., 2021, 23(4), e202100680.
(10) Varghese, A., Chaturvedi, S. S., Fields, G. B., Karabencheva-Christova, T. G. “A synergy between the catalytic and structural Zn(II) ions and the enzyme and substrate dynamics underlies the structure-function relationships of matrix metalloproteinase collagenolysis”, J. Biol. Inorg. Chem., 2021, 26(5), 583-597.
(9)Waheed, S. O., Chaturvedi, S. S., Karabencheva-Christova, T. G., Christov, C. Z. “Catalytic mechanism of human Ten-Eleven Translocation-2 (TET2) enzyme: Effects of conformational changes, electric field, and mutations”, ACS Catal., 2021, 11(7), 3877-3890.
(8) Chaturvedi, S. S., Ramanan, R., Hu, J., Hausinger, R. P., Christov, C. Z. “Atomic and Electronic Structure Determinants Distinguish between Ethylene Formation and l-Arginine Hydroxylation Reaction Mechanisms in the Ethylene-Forming Enzyme”, ACS Catal., 2021, 11(3), 1578-1592.
(7) Waheed, S. O., Ramanan, R., Chaturvedi, S. S., Lehnert, N., Schofield, C. J., Christov, C. Z., Karabencheva-Christova, T. G. “Role of structural dynamics in selectivity and mechanism of non-heme Fe (II) and 2-Oxoglutarate-dependent Oxygenases involved in DNA repair”, ACS Cent. Sci., 2020, 6(5), 795-814. (Selected for the supplementary cover image).
(6) Ramanan, R., Chaturvedi, S. S., Lehnert, N., Schofield, C. J., Karabencheva-Christova, T. G., Christov, C. Z. “Catalysis by the JmjC histone demethylase KDM4A integrates substrate dynamics, correlated motions and molecular orbital control”, Chem. Sci., 2020, 11(36), 9950-9961.
(5) Chaturvedi, S. S., Ramanan, R., Lehnert, N., Schofield, C. J., Karabencheva-Christova, T. G., Christov, C. Z. “Catalysis by the non-heme iron (II) histone demethylase PHF8 involves iron center rearrangement and conformational modulation of substrate orientation”, ACS Catal., 2020, 10(2), 1195-1209.
(4) Chaturvedi, S. S., Ramanan, R., Waheed, S. O., Karabencheva-Christova, T. G., Christov, C. Z. “Structure-function relationships in KDM7 histone demethylases”, Adv. Protein Chem. Struct. Biol., 2019, 117, 113-125.
(3) Chaturvedi, S. S., Ramanan, R., Waheed, S. O., Ainsley, J., Evison, M., Ames, J. M., Schofield, C. J., Karabencheva-Christova, T. G., Christov, C. Z. “Conformational dynamics underlies different functions of human KDM7 histone demethylases”, Chem. Eur. J., 2019, 25(21), 5422-5426.
(2) Waheed, S. O., Ramanan, R., Chaturvedi, S. S., Ainsley, J., Evison, M., Ames, J. M., Schofield, C. J., Karabencheva-Christova, T. G., Christov, C. Z. “Conformational flexibility influences structure-function relationships in nucleic acid N-methyl demethylases”, Org. Biomol. Chem., 2019, 17, 2223-2231.
(1) Ainsley, J., Chaturvedi, S. S., Karabencheva-Christova, T. G., Tanasova, M., Christov, C. Z. “Integrating molecular probes and molecular dynamics to reveal binding modes of GLUT5 activatory and inhibitory ligands”, Chem. Commun., 2018, 54, 9917-9920. (Equal contribution with the first author).
Oral Presentations:
(3) Chaturvedi, S. S., Vargas, S., Alexandrova, A. N. "Directed Evolution Optimizes Electric Field in Protoglobin for Non-Native Catalysis" Gordon Research Seminar - Bioinorganic Chemistry, 2024, Ventura, California.
(2) Chaturvedi, S. S., Vargas, S., Alexandrova, A. N. "Directed Evolution Optimizes Electric Field in Protoglobin for Non-Native Catalysis" SoCal TheoChem 2023, 2023, University of California, Los Angeles.
(1) Chaturvedi, S. S., Hu, J., Hausinger, R. P., Christov, C. Z. “Factors influencing ethylene production in the ethylene-forming enzyme” ACS National Meeting, Fall 2022, Bioinorganic Chemistry Session, Virtual.
Poster Presentations:
(7) Chaturvedi, S. S., Vargas, S., Alexandrova, A. N. "Directed Evolution Optimizes Electric Field in Protoglobin for Non-Native Catalysis" Gordon Research Conference - Metals in Biology, 2024, Ventura, California.
(6) Chaturvedi, S. S., Wildey, J., Warner, C., Karabencheva-Christova, T. G., Christov, C. Z. “Second Coordination Sphere and Long-Range Interactions as Tools for Modulating HAT in a Histone Demethylase”, ACS National Meeting, Fall 2022, Bioinorganic Chemistry Session, Virtual.
(5) Chaturvedi, S. S., Wildey, J., Warner, C., Karabencheva-Christova, T. G., Christov, C. Z. “Iron Center Rearrangement in Catalytic Mechanism of Human Non-Heme Iron (II) Histone Demethylase PHF8”, ACS UPLS, Fall 2021, Marquette, USA.
(4) Chaturvedi, S. S., Ramanan, R., Hu, J., Hausinger, R. P., Christov, C. Z. “Structural Determinants for ethylene Formation and L-Arginine Hydroxylation Reaction Mechanism in the Ethylene-Forming Enzyme”, ACS National Meeting, Fall 2021, Bioinorganic Chemistry Session, Virtual.
(3) Chaturvedi, S. S., Ramanan, R., Karabencheva-Christova, T. G., Christov, C. Z. “Computation Insights into Catalytic Mechanism of N𝜀-Methyl Lysine Demethylation by PHF8”, Michigan Technological University, Department of Chemistry Poster Session, 2019, Houghton, USA.
(2) Chaturvedi, S. S., Ramanan, R., Karabencheva-Christova, T. G., Christov, C. Z. “Computation Insights into Catalytic Mechanism of N𝜀-Methyl Lysine Demethylation by PHF8”, ACS National Meeting, Fall 2019, Sci-Mix Session, San Diego, USA.
(1) Chaturvedi, S. S., Ramanan, R., Karabencheva-Christova, T. G., Christov, C. Z. “Computation Insights into Catalytic Mechanism of N𝜀-Methyl Lysine Demethylation by PHF8”, ACS National Meeting, Fall 2019, Bioinorganic Chemistry Session, San Diego, USA.