Publications

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• • Dioxygen Binding Is Controlled by the Protein Environment in Non-heme Fe^II and 2-Oxoglutarate Oxygenases: A Study on Histone Demethylase PHF8 and an Ethylene-Forming Enzyme, Dr. Shobhit S. Chaturvedi, Midhun George Thomas, Simahudeen Bathir Jaber Sathik Rifayee, Walter White, Cait Warner, Christopher J. Schofield, Jian Hu, Robert P. Hausinger, Tatyana G. Karabencheva-Christova, Christo Z. Christov, Chemistry-A European Journal.

• • Kinetic Studies on the 2-Oxoglutarate/Fe(II)-Dependent Nucleic Acid Modifying Enzymes from the AlkB and TET Families, Zhiyuan Peng, Jian Ma, Christo Z. Christov, Tatyana Karabencheva-Christova, Nicolai Lehnert and Deyu Li, DNA, 3, 65-84.

• • Mechanism of the Early Catalytic Events in the Collagenolysis by Matrix Metalloproteinase-1, Sodiq O. Waheed, Ann Varghese, Isabella DiCastri, Brendan Kaski, Ciara LaRouche, Gregg B. Fields, Tatyana G. Karabencheva-Christova, ChemPhysChem, 2023 (Cover profile) 

• • 2022
  • Can Second Coordination Sphere and Long-Range Interactions Modulate Hydrogen Atom Transfer in a Non-Heme Fe (II)-Dependent Histone Demethylase?, Shobhit S. Chaturvedi, Simahudeen Bathir Jaber Sathik Rifayee, Sodiq O. Waheed, Jon Wildey, Cait Warner, Christopher J. Schofield, Tatyana G. Karabencheva-Christova Christo Z. Christov, JACS Au, 2, 2169–2186.

• • How Human TET2 Enzyme Catalyzes the Oxidation of Unnatural Cytosine Modifications in Double-Stranded DNA, Sodiq O. Waheed, Ann Varghese, Shobhit S. Chaturvedi, Tatyana G. Karabencheva-Christova and Christo Z. Christov, ACS Catalysis, 12, 5327–5344.
  • 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, Ann Varghese, Shobhit S. Chaturvedi, Bella DiCastri, Emerald Mehler, Gregg B. Fields, Tatyana G. Karabencheva-Christova, ChemPhysChem, 2022 (Cover profile)

 

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• • 2021

• • 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, Ann Varghese, Shobhit S. Chaturvedi, Gregg B. Fields, Tatyana G. Karabencheva-Christova, Journal of Biological Inorganic Chemistry,23,583-597.

• • Catalytic Mechanism of Human Ten-Eleven Translocation-2 (TET2) Enzyme: Effects of Conformational Changes, Electric Field, and Mutations, Sodiq O. Waheed, Shobhit S. Chaturvedi, Tatyana G. Karabencheva-Christova, Christo Z. Christov, ACS Catalysis, 11, 3877-3890

• • 2020

• • Catalysis by the JmjC histone demethylase KDM4A integrates substrate dynamics, correlated motions, and molecular orbital control, Rajeev Ramanan, Shobhit S. Chaturvedi, Nicolai Lehnert, Christopher J. Schofield, Tatyana G. Karabencheva-Christova and Christo Z. Christov, Chemical Science, 11, 9950 – 9961.

• • Role of Structural Dynamics in Selectivity and Mechanism of Non-heme Fe(II) and 2-Oxoglutarate-Dependent Oxygenases Involved in DNA Repair, Sodiq O. Waheed, Shobhit S. Chaturvedi, Nicolai Lehnert, Christopher J. Schofield, Christo Z. Christov and Tatyana G. Karabencheva-Christova, ACS Central Science, 6, 5, 795–814. Featured on the supplementary cover.

• • Catalysis by the Non-Heme Iron(II) Histone Demethylase PHF8 Involves Iron Center Rearrangement and Conformational Modulation of Substrate Orientation, Shobhit S. Chaturvedi, Rajeev Ramanan, Nicolai Lehnert, Christopher J. Schofield, Tatyana G. Karabencheva-Christova and Christo Z. Christov, ACS Catalysis, 10, 1195-1209.

• • 2019

• • Conformational Dynamics Underlies Different Functions of Human KDM7 Histone Demethylases, Shobhit S. Chaturvedi, Rajeev Ramanan, Sodiq O. Waheed, Jon Ainsley, Martin Evison, Jennifer M. Ames, Christopher J. Schofield, Tatyana G. Karabencheva-Christova and Christo Z. Christov, Chemistry-A European Journal, 25, 5422-5426.

• • Conformational flexibility influences structure-function relationships in nucleic acid N-methyl demethylases, Sodiq O. Waheed, Rajeev Ramanan, Shobhit S. Chaturvedi, Jon Ainsley, Martin Evison, Jennifer M. Ames, Christopher J. Schofield, Christo Z. Christov and Tatyana G. Karabencheva-Christova, Organic & Biomolecular Chemistry, 17, 2223-2231.

• • 2018

• • Integrating Molecular Probes and Molecular Dynamics to Reveal Binding Modes of GLUT5 Activatory and Inhibitory Ligands, Jon Ainsley, Shobhit S. Chaturvedi, Tatyana G. Karabencheva-Christova, Marina Tanasova, and Christo Z. Christov, Chemical Communications, 54, 9917-9920

• • Structural Insights from Molecular Dynamics Simulations of Tryptophan 7-Halogenase and Tryptophan 5-Halogenase, Jon Ainsley, Adrian J. Mulholland, Gary W. Black, Olivier Sparagano, Christo Z. Christov, and Tatyana G. Karabencheva-Christova, ACS Omega 3, 5, 4847-4859.

• • Conformational Dynamics of Matrix Metalloproteinase-1•Triple-helical Peptide Complexes, Tatyana G. Karabencheva-Christova, Christo Z. Christov, Gregg B. Fields, Journal of Physical Chemistry B.

• • 2017

• • Mechanistic Insights into the Reaction of Chlorination of Tryptophan Catalyzed by Tryptophan 7-Halogenase, Tatyana G. Karabencheva-Christova, Juan Torras, Alessio Lodola, Adrian J. Mulholland, Christo Z. Christov, Scientific Reports 7, 17395.

• • Fluorescent Probes for Sensitive and Selective Detection of pH Changes in Live Cells in Visible and Near-infrared Channels, Mingxi Fang, Rashmi Adhikari, Jianheng Bi, Wafa Mazi, Nethaniah Dorh, Jianbo Wang, Nathan Conner, Jon Ainsley, Tatyana G. Karabencheva-Christova, Fen-Tair Luo and Ashutosh Tiwari, Journal of Material Chemistry B, 5, 9579-9590.

• • Targeting cancer-specific glycans by cyclic peptide lectinomimics, Maria C. Rodriguez, Austin B. Yongye, Mihael Cudic, Karina Martinez-Mayorga, Enbo Liu, Barbara M. Mueller, Jon Ainsley, Tatyana Karabencheva-Christova, Christo Z. Christov, Mare Cudic, Predrag Cudic, Amino Acids, (2017).

• • 2016

• • Effects of Mutations on Structure-Function Relationships of Matrix Metalloproteinase-1, Warispreet Singh, Gregg B. Fields, Christo Z. Christov, Tatyana G. Karabencheva-Christova, International Journal of Molecular Sciences, 17, 1727.

• • Importance of Linker Region in Matrix Metalloproteinase-1 Domain Interactions, Warispreet Singh, Gregg B. Fields, Christo Z. Christov, Tatyana G. Karabencheva-Christova, RSC Advances, 6, 23223-23232.

• • Dimerization and Ligand Binding in TyrosylProtein Sulfotransferase – 2 are influenced by Molecular Motions, Warispreet Singh, Tatyana G. Karabencheva-Christova, Olivier Sparagano, Gary W. Black, Petar Y. Petrov, and Christo Z. Christov, RSC Advances, 6, 18542-18548.

• • Conformational Flexibility influences Structure-Function Relationships in TyrosylProtein Sulfotransferase, Warispreet Singh, Tatyana G. Karabencheva-Christova, Olivier Sparagano, Gary W. Black and Christo Z. Christov, RSC Advances, 6, 11344 – 113526.

• • 2015

• • Conformational Dynamics, Ligand Binding, and Effects of Mutations in NirE S-Adenosyl-L-Methionine-Dependent Uroporphyrinogen III Methyltransferase, Warispreet Singh, Tatyana G. Karabencheva-Christova, Gary W. Black, Jon Ainsley, Lynn Dover, and Christo Z. Christov, Nature Scientific Reports.

• • 2014

• • How Does Conformational Flexibility Influence Key Structural Features Involved in Activation of Anaplastic Lymphoma Kinase? T. Karabencheva, Christian C. Lee, Rossen Donev, Gary W. Black, and Christo Z. Christov, Molecular Biosystems (RSC), 10, 1490-1495.

• • Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase Inhibitor, Tatyana G. Karabencheva-Christova, Warispreet Singh and Christo Z. Christov, Zeitschrift fur Naturforschung A, 69a, 331 – 338.

• • 2013

• • Conformational Effects on the pro-(S) Hydrogen Abstraction Reaction in Cyclooxygenase-1: An Integrated QM/MM and MD Study, C. Christov, Alessio Lodola, Tatyana G. Karabencheva-Christova, Shunzhou Wang, Peter V. Coveney, and Adrian J. Mulholland, Biophysical Journal, 104, L5-L7.

• • Conformational Effects on the Circular Dichroism of Human Carbonic Anhydrase II: A Multilevel Computational Study, T. Karabencheva-Christova, Uno Carlsson, Kia Balali-Mood, Gary W. Black and Christo Z. Christov, PLoS ONE, 8, e67874.

• • 2011

• • Integrated Synthetic, Pharmacological and Computational Investigation of cis‑2‑(3,5‑dichlorophenylcarbamoyl) cyclohexane carboxylic acid enantiomers as Positive Allosteric Modulators of Metabotropic Glutamate Receptor Subtype 4, Christo Z. Christov, Patricia González-Bulnes, Fanny Malhaire, Tatyana G. Karabencheva, Cyril Goudet, Jean-Philippe Pin, Amadeu Llebaria and Jesus Giraldo, ChemMedChem, 6, 1, 131-140.

• • 2010

• • Individual Contributions of the Aromatic Chromophores to the Near-UV Circular Dichroism in Class A β-lactamases: A Comparative Computational Analysis, Tatyana G. Karabencheva, Rossen Donev, Kia Balali-Mood, and Christo Z. Christov, Biophysical Chemistry, 151 (1-2): 39-45.

• • Computational Insight in Protein Circular Dichroism: Detailed Analysis of Contributions of Individual Chromophores in TEM-1 ß-Lactamase, Christo Z. Christov, and Tatyana G. Karabencheva, Theoretical Chemistry Accounts, 128, 25-37.

• • 2008

• • Aromatic Interactions and Rotational Strengths within Protein Environment Effects: An Electronic Structural Study on β-Lactamases from Class A, Christo Z. Christov, Tatyana G. Karabencheva-Christova, and Alessio Lodola, Chemical Physics Letters, 456, 89-95 (2008).

• • Relationship between Chiroptical Properties, Structural Changes, and Interactions in Enzymes: A computational Study on β-lactamases from Class A, Christo Z. Christov, Tatyana G. Karabencheva, and Alessio Lodola, Computational Biology and Chemistry, 32, 167-175.

• • 2004

• • Mechanisms of Generation of Rotational Strengths in TEM-1 β-lactamase. Part I: Theoretical Analysis of the Influence of Conformational Changes in the Near-UV, Christo Z. Christov, and Tatyana G. Karabencheva, Chemical Physics Letters, 396, 282-287.

• • Mechanisms of Generation of Rotational Strengths in TEM-1 β-lactamase. Part II: Theoretical Study of the Effects of the Electrostatic Interactions in the Near-UV, Christo Z. Christov, Alexander Kantardjev, Tatyana G. Karabencheva, and Frederic Tielens, Chemical Physics Letters, 400, 524-530.

• • Comparative Theoretical Study of the Mechanisms of Generation of Rotational Strengths in the Near-UV in β-Lactamases from class A, Tatyana G. Karabencheva, and Christo Z. Christov, Chemical Physics Letters, 398, 511-516.