Publications

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2021

Ramanan R, Waheed SO, Schofield CJ, Christov CZ. What is the Catalytic Mechanism of Enzymatic Histone N-Methyl Arginine Demethylation and Can It be Influenced by an External Electric Field? Chem. Eur. J. May 14. doi: 10.1002/chem.202101174.

Waheed SO, Chaturvedi SS, Karabencheva-Christova TG, Christov CZ. Catalytic Mechanism of Human Ten-Eleven Translocation-2 (TET2) Enzyme: Effects of Conformational Changes, Electric Field, and Mutations. ACS Catal. 2020 Mar 14;11(7):3877-3890. doi: 10.1021/acscatal.0c05034.

Chaturvedi SS, Ramanan R, Hu J, Hausinger RP, Christov CZ. Atomic and Electronic Structure Determinants Distinguish between Ethylene Formation and l-Arginine Hydroxylation Reaction Mechanisms in the Ethylene-Forming Enzyme. ACS Catal. 2021 Jan 19;11:1578–1592. doi: 10.1021/acscatal.0c03349.

2020

Ramanan R, Chaturvedi SS, Lehnert N, Schofield CJ, Karabencheva-Christova TG, Christov CZ. Catalysis by the JmjC histone demethylase KDM4A integrates substrate dynamics, correlated motions and molecular orbital control. Chem. Sci. 2020 Sept 4;11:9950-9961. doi: 10.1039/D0SC03713C

Waheed SO, Ramanan R, Chaturvedi SS, Lehnert N, Schofield CJ, Christov CZ, Karabencheva-Christova TG. 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 May 27;6(5):795-814. doi: 10.1021/acscentsci.0c00312.

Chaturvedi SS, Ramanan R, Lehnert N, Schofield CJ, Karabencheva-Christova TG, Christov CZ. Catalysis by the Non-Heme Iron(II) Histone Demethylase PHF8 Involves Iron Center Rearrangement and Conformational Modulation of Substrate Orientation. ACS Catal. 2020 Jan 17;10(2):1195-1209. doi: 10.1021/acscatal.9b04907.

2019

Chaturvedi SS, Ramanan R, Waheed SO, Ainsley J, Evison M, Ames JM, Schofield CJ, Karabencheva-Christova TG, Christov CZ. Conformational Dynamics Underlies Different Functions of Human KDM7 Histone Demethylases. Chemistry. 2019 Apr 11;25(21):5422-5426. doi: 10.1002/chem.201900492.

Waheed SO , Ramanan R , Chaturvedi SS , Ainsley J , Evison M , Ames JM , Schofield CJ , Christov CZ , Karabencheva-Christova TG . Conformational flexibility influences structure-function relationships in nucleic acid N-methyl demethylases. Org Biomol Chem. 2019 Feb 20;17(8):2223-2231. doi: 10.1039/c9ob00162j.

Chaturvedi SS, Ramanan R, Waheed SO, Karabencheva-Christova TG, Christov CZ. Structure-function relationships in KDM7 histone demethylases. Adv Protein Chem Struct Biol. 2019;117:113-125. doi: 10.1016/bs.apcsb.2019.08.005.

2018

Ainsley J , Chaturvedi SS , Karabencheva-Christova TG , Tanasova M , Christov CZ . Integrating molecular probes and molecular dynamics to reveal binding modes of GLUT5 activatory and inhibitory ligands. Chem Commun (Camb). 2018 Aug 30;54(71):9917-9920. doi: 10.1039/c8cc04843f.

Ainsley J, Mulholland AJ, Black GW, Sparagano O, Christov CZ, Karabencheva-Christova TG. Structural Insights from Molecular Dynamics Simulations of Tryptophan 7-Halogenase and Tryptophan 5-Halogenase. ACS Omega. 2018 May 2;3(5):4847-4859. doi: 10.1021/acsomega.8b00385.

Karabencheva-Christova TG, Christov CZ. Preface. Adv Protein Chem Struct Biol. 2018;113:ix. doi: 10.1016/S1876-1623(18)30054-3.

Ainsley J, Lodola A, Mulholland AJ, Christov CZ, Karabencheva-Christova TG. Combined Quantum Mechanics and Molecular Mechanics Studies of Enzymatic Reaction Mechanisms. Adv Protein Chem Struct Biol. 2018;113:1-32. doi: 10.1016/bs.apcsb.2018.07.001.

2017

Karabencheva-Christova TG, Torras J, Mulholland AJ, Lodola A, Christov CZ. Mechanistic Insights into the Reaction of Chlorination of Tryptophan Catalyzed by Tryptophan 7-Halogenase. Sci Rep. 2017 Dec 12;7(1):17395. doi: 10.1038/s41598-017-17789-x.

Karabencheva-Christova TG, Christov CZ, Fields GB. Conformational Dynamics of Matrix Metalloproteinase-1·Triple-Helical Peptide Complexes. J Phys Chem B. 2018 May 31;122(21):5316-5326. doi: 10.1021/acs.jpcb.7b09771.

Rodriguez MC, Yongye AB, Cudic M, Martinez Mayorga K, Liu E, Mueller BM, Ainsley J, Karabencheva-Christova T, Christov CZ, Cudic M, Cudic P. Targeting cancer-specific glycans by cyclic peptide lectinomimics. Amino Acids. 2017 Nov;49(11):1867-1883. doi: 10.1007/s00726-017-2485-3.

Karabencheva-Christova TG, Christov CZ, Fields GB. Collagenolytic Matrix Metalloproteinase Structure-Function Relationships: Insights From Molecular Dynamics Studies. Adv Protein Chem Struct Biol. 2017;109:1-24. doi: 10.1016/bs.apcsb.2017.04.001.

2016

Drummen GP, Christov CZ. Editorial: Analysis of the Interaction of Dp44mT with Human Serum Albumin and Calf Thymus DNA Using Molecular Docking and Spectroscopic Techniques. Int J Mol Sci. 2016 Nov 16;17(11):1914. doi: 10.3390/ijms17111914.

Singh W, Fields GB, Christov CZ, Karabencheva-Christova TG. Effects of Mutations on Structure-Function Relationships of Matrix Metalloproteinase-1. Int J Mol Sci. 2016 Oct 14;17(10):1727. doi: 10.3390/ijms17101727.

Singh W, Karabencheva-Christova TG, Black GW, Ainsley J, Dover L, Christov CZ. Conformational Dynamics, Ligand Binding and Effects of Mutations in NirE an S-Adenosyl-L-Methionine Dependent Methyltransferase. Sci Rep. 2016 Jan 29;6:20107. doi: 10.1038/srep20107.

Christov CZ. Preface. Adv Protein Chem Struct Biol. 2016;105:ix. doi: 10.1016/S1876-1623(16)30040-2.

Singh W, Fields GB, Christov CZ, Karabencheva-Christova TG. Importance of the Linker Region in Matrix Metalloproteinase-1 Domain Interactions. RSC Adv. 2016 Jan 1;6(28):23223-23232. doi: 10.1039/C6RA03033E.

2014

Karabencheva TG, Lee CC, Black GW, Donev R, Christov CZ. How does conformational flexibility influence key structural features involved in activation of anaplastic lymphoma kinase? Mol Biosyst. 2014 Jun;10(6):1490-5. doi: 10.1039/c4mb00141a.

Christov CZ. Metal-containing enzymes. Preface. Adv Protein Chem Struct Biol. 2014;97:ix. doi: 10.1016/S1876-1623(14)00055-8.

2013

Christov CZ, Lodola A, Karabencheva-Christova TG, Wan S, Coveney PV, Mulholland AJ. Conformational effects on the pro-S hydrogen abstraction reaction in cyclooxygenase-1: an integrated QM/MM and MD study. Biophys J. 2013 Mar 5;104(5):L5-7. doi: 10.1016/j.bpj.2013.01.040.

Christov CZ. Introduction: Biomolecular spectroscopy: advances from integrating experiments and theory. Adv Protein Chem Struct Biol. 2013;93:xi-xii. doi: 10.1016/B978-0-12-416596-0.09986-3.

Karabencheva-Christova TG, Carlsson U, Balali-Mood K, Black GW, Christov CZ. Conformational effects on the circular dichroism of Human Carbonic Anhydrase II: a multilevel computational study. PLoS One. 2013;8(2):e56874. doi: 10.1371/journal.pone.0056874.

2011

C. Christov, P. González-Bulnes, F. Malhaire, T. Karabencheva, C. Goudet, J.-P. Pin, A. Llebaria, and J. Giraldo. 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. ChemMedChem. 2011;6(1):131-140. doi: 10.1002/cmdc.201000378.

2010

T. Karabencheva, R. Donev, Kia Balali-Mood, and C. Christov. Individual Contributions of the Aromatic Chromophores to the Near-UV Circular Dichroism in Class A β-lactamases: A Comparative Computational Analysis. Biophysical Chemistry, 2010;151(1-2):39-45. doi: 10.1016/j.bpc.2010.05.003.

C. Christov and T. Karabencheva. Computational Insight in Protein Circular Dichroism: Detailed Analysis of Contributions of Individual Chromophores in TEM-1 ß-Lactamase. Theoretical Chemistry Accounts, 2010;128:25-37. doi: 10.1007/s00214-010-0744-4.

2008

C. Christov, T. Karabencheva, and A. Lodola. Aromatic Interactions and Rotational Strengths within Protein Environment: An Electronic Structural Study on β-lactamases From Class A. Chemical Physics Letters, 2008;456:89-95. doi: 10.1016/j.cplett.2008.03.012.

Christov CZ, Karabencheva TG, Lodola A. Relationship between chiroptical properties, structural changes and interactions in enzymes: a computational study on beta-lactamases from class A. Comput Biol Chem. 2008 Jun;32(3):167-75. doi: 10.1016/j.compbiolchem.2008.02.003.

A. Lodola, M. Mol, S. Rivara, C. Christov, G. Tarzia, D. Piomelli and A. Mulholland (2008) Identification of productive inhibitor binding orientation in fatty acid amide hydrolase (FAAH) by QM/MM mechanistic modelling. Chemical Communications, 214 – 216; DOI: 10.1039/b714136j.

2006

A Soriano, R. Castillo, C. Christov, J. Andres, V. Moliner and I. Tunon (2006) Catalysis in Glycine N-Methyltransferase: Testing Electrostatic Stabilization and Compression Hypothesis, Biochemistry, 45, 14917 -14925. doi: 10.1021/bi061319k.

2005

C. Christov, F Tielens and M. Mirazchiiski (2005) Modeling study of the influences of the aromatic transitions and the electrostatic environment on the far-UV rotational strengths in TEM-1 β- lactamase. J. Molecular Modeling, 12, 411-416. doi: 10.1007/s00894-005-0061-3.

2004

C. Christov and T. Karabencheva (2004) Mechanisms of generation of rotational strengths of Class-A β-lactamase from Escherichia coli (TEM-1) part I: theoretical analysis of the influence of conformational changes in the near UV, Chemical Physics Letters, 396, 282-287. doi: 10.1016/j.cplett.2004.08.035.

C. Christov, A. Kantardjev, T. Karabencheva, and F. Tielens (2004) Mechanisms of generation of rotational strengths of Class-A β-lactamase from Escherichia coli (TEM-1) part II: theoretical study of the effects of the electrostatic interactions in the near-UV, Chemical Physics Letters, 400, 524-530. doi: 10.1016/j.cplett.2004.11.008.

T. Karabencheva and C. Christov (2004) Comparative Theoretical Study of the Mechanisms of Generation of Rotational Strengths in the Near-UV in β-Lactamases from class A Chemical Physics Letters,398, 511-516. doi: 10.1016/j.cplett.2004.09.099.

C. Christov, D. Yanev, A. Shosheva and B. Atanasov (2004) pH-dependent quenching of the fluorescence of tryptophan residues of TEM-1 β-lactamase: combined computational and experimental study. Zeitschrift fur Naturforschung, 59c, 11/12, 824-827. doi: 10.1515/znc-2004-11-1210.

2001

C. Christov, S. Gabriel, B Atanasov, and J. Fleischhauer (2001) Calculation of CD spectrum of Class-A β-lactamase from Escherichia coli (TEM-1). Zeitschrift fur Naturforschung, 56a, 757-760. doi: 10.1515/zna-2001-1111.