Biophysics, Physical and Theoretical Chemistry, Materials Science
11331
Scholar Citations
55
Scholar h-index
103
Scholar i10-index
RECENT SCHOLAR PUBLICATIONS
A quantum mechanical study of compound I (Cpd I) of microperoxidase-5 (MP5) and its reactivity toward styrene A Kumar, S Nomani, S Kumar, M Kumar, D Singh, D Kumar New Journal of Chemistry , 2026 2026
Integration and Characterization of Synthetic Biodegradable Polymer (PVA) with Graphite Oxide (GO) for Performance Assessment in Sustainable Electrochemical Devices N Asthana, UA Khan, A Srivastava, D Kumar, AK Mishra Journal of Inorganic and Organometallic Polymers and Materials 35 (3), 1912-1927 , 2025 2025 Citations: 9
DFT study of difluoro & trifluoro bi-cyclohexane based dimer for application in electronic and optical devices M Mishra, M Kumar, D Singh, KB Thapa, G Pandey, D Kumar Journal of Molecular Liquids 414, 126109 , 2024 2024 Citations: 3
Enhanced Reactivity through Equatorial Sulfur Coordination in Nonheme Iron (IV)–Oxo Complexes: Insights from Experiment and Theory JK Satpathy, R Yadav, UK Bagha, D Kumar, CV Sastri, SP de Visser Inorganic Chemistry 63 (15), 6752-6766 , 2024 2024 Citations: 14
Theoretical prediction (DFT) and experimental observation of electronic and electro-optical properties of HATn (n= 5, 6, 7, 8) molecules for optoelectronic applications M Mishra, B Pal, A Shah, DP Singh, D Singh, D Kumar Physica Scripta 99 (4), 045921 , 2024 2024 Citations: 3
Quantum mechanical analysis of halogen-based ionic liquid crystal [C 12 MIM.X(where X = Cl, Br)] molecules V Gautam, S Chaudhary, J Kumar, D Singh, D Kumar Molecular Simulation 50 (4), 308-321 , 2024 2024 Citations: 2
Variations in the charge-transport, nonlinear optical, and electro-optical properties of RM734 due to halogenation: a quantum mechanical study M Kumar, M Mishra, D Kumar, D Singh New Journal of Chemistry 48 (30), 13566-13576 , 2024 2024 Citations: 2
Enhancement of electro-optical and non-linear optical parameters of halogenated hexahexyloxytriphenylene (HAT6) molecule: A computational approach DS Mirtunjai Mishra, Devesh Kumar Chemistry Select 9 , 2024 2024
Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (C N MIM.PF 6 ) ionic liquid crystal molecules investigated by … V Gautam, M Mishra, KB Thapa, J Kumar, D Singh, D Kumar Journal of Molecular Modeling 29 (9), 274 , 2023 2023 Citations: 17
Defluorination of Fluorophenols by a Nonheme Iron (IV)‐Oxo Species: Observation of a New Intermediate Along the Reaction UK Bagha, R Yadav, T Mokkawes, JK Satpathy, D Kumar, CV Sastri, ... Chemistry–A European Journal 29 (39), e202300478 , 2023 2023 Citations: 17
Monte Carlo Approaches to Study Protein Conformation Ensembles N Awasthi, R Shukla, D Kumar, AK Tiwari, T Tripathi Protein Folding Dynamics and Stability: Experimental and Computational … , 2023 2023 Citations: 2
Study of Inhibitors Against Novel Coronavirus by Molecular Modelling Tools N Kumar, A Shukla, BS Rawat, R Joshi, KB Thapa, D Kumar Jordan Journal of Chemistry (JJC) 18 (1), 1-11 , 2023 2023
Biotransformation of bisphenol by human cytochrome P450 2C9 enzymes: A density functional theory study AHS Dias, R Yadav, T Mokkawes, A Kumar, MS Skaf, CV Sastri, D Kumar, ... Inorganic Chemistry 62 (5), 2244 , 2023 2023
Biotransformation of bisphenol by human cytochrome P450 2C9 enzymes: A density functional theory study A Hermano Sampaio Dias, R Yadav, T Mokkawes, A Kumar, MS Skaf, ... Inorganic Chemistry 62 (5), 2244-2256 , 2023 2023 Citations: 30
Revealing metabolic path of Ketamine catalyzed by CYP450 via quantum mechanical approach N Awasthi, R Yadav, D Kumar Journal of Molecular Structure 1271, 134126 , 2023 2023 Citations: 1
Photocurrent conversion capability of a 2D WS 2-polyvinyl alcohol matrix and its DFT-based charge carrier dynamics analysis A Verma, A Singh, P Chaudhary, RK Tripathi, BC Yadav, P Chauhan, ... Materials Advances 4 (4), 1062-1074 , 2023 2023 Citations: 21
PHYSICAL, CHEMICAL, OPTICAL AND INSULATING PROPERTIES OF ALKYL BENZOIC ACID DERIVATIVES LIQUID CRYSTAL DUE TO EXTENSION ALKYL CHAIN (CNH2N) LENGTH: A DFT STUDY M Mishra, N Kumar, KB Thapa, BS Rawat, R Dhyani, D Singh, D Kumar HOMO 2, 1 , 2023 2023 Citations: 2
Quantum mechanical studies of p-azoxyanisole and identification of its electro-optic activity M Kumar, M Mishra, D Kumar, D Singh Physical Chemistry Chemical Physics 25 (13), 9576-9585 , 2023 2023 Citations: 7
A theoretical investigation of nonlinear optical and electronic molecular parameters of hexabutyloxytryphenylene and halogenated hexabutyloxytryphenylene molecules using … B Pal, M Mishra, D Singh, D Kumar Physica Scripta 97 (6), 065808 , 2022 2022 Citations: 11
Biotransformation of BPA via epoxidation catalyzed by Cytochrome P450 R Yadav, N Awasthi, D Kumar Inorganic Chemistry Communications 139, 109321 , 2022 2022 Citations: 10
MOST CITED SCHOLAR PUBLICATIONS
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes S Shaik, D Kumar, SP de Visser, A Altun, W Thiel Chemical reviews 105 (6), 2279-2328 , 2005 2005 Citations: 1399
P450 Enzymes: Their Structure, Reactivity, and Selectivity Modeled by QM/MM Calculations S Shaik, S Cohen, Y Wang, H Chen, D Kumar, W Thiel Chemical reviews 110 (2), 949-1017 , 2010 2010 Citations: 1205
Reactivity of high-valent iron–oxo species in enzymes and synthetic reagents: A tale of many states S Shaik, H Hirao, D Kumar Accounts of chemical research 40 (7), 532-542 , 2007 2007 Citations: 608
Two-state reactivity in alkane hydroxylation by non-heme iron− oxo complexes H Hirao, D Kumar, L Que Jr, S Shaik Journal of the American Chemical Society 128 (26), 8590-8606 , 2006 2006 Citations: 429
External electric field will control the selectivity of enzymatic-like bond activations S Shaik, SP de Visser, D Kumar Journal of the American Chemical Society 126 (37), 11746-11749 , 2004 2004 Citations: 359
A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes S Shaik, D Kumar, SP de Visser Journal of the American Chemical Society 130 (31), 10128-10140 , 2008 2008 Citations: 282
A predictive pattern of computed barriers for CH hydroxylation by compound I of cytochrome P450 SP de Visser, D Kumar, S Cohen, R Shacham, S Shaik Journal of the American Chemical Society 126 (27), 8362-8363 , 2004 2004 Citations: 265
Theoretical study on the mechanism of the oxygen activation process in cysteine dioxygenase enzymes D Kumar, W Thiel, SP de Visser Journal of the American Chemical Society 133 (11), 3869-3882 , 2011 2011 Citations: 226
Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons SP deVisser, S Shaik, PK Sharma, D Kumar, W Thiel Journal of the American Chemical Society 125 (51), 15779-15788 , 2003 2003 Citations: 226
Theoretical Investigation of CH Hydroxylation by (N4Py) FeIV O2+: An Oxidant More Powerful than P450? D Kumar, H Hirao, L Que, S Shaik Journal of the American Chemical Society 127 (22), 8026-8027 , 2005 2005 Citations: 215
Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450 H Hirao, D Kumar, W Thiel, S Shaik Journal of the American Chemical Society 127 (37), 13007-13018 , 2005 2005 Citations: 208
Radical clock substrates, their CH hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior? D Kumar, SP de Visser, PK Sharma, S Cohen, S Shaik Journal of the American Chemical Society 126 (6), 1907-1920 , 2004 2004 Citations: 197
What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron (IV)-oxo oxidants? D Kumar, B Karamzadeh, GN Sastry, SP de Visser Journal of the American Chemical Society 132 (22), 7656-7667 , 2010 2010 Citations: 190
Iron-containing enzymes: Versatile catalysts of hydroxylation reactions in nature SP De Visser, D Kumar Royal Society of Chemistry , 2011 2011 Citations: 184
Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes MG Quesne, R Latifi, LE Gonzalez‐Ovalle, D Kumar, SP De Visser Chemistry–A European Journal 20 (2), 435-446 , 2014 2014 Citations: 148
Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes MG Quesne, R Latifi, LE Gonzalez‐Ovalle, D Kumar, SP De Visser Chemistry–A European Journal 20 (2), 435-446 , 2014 2014 Citations: 148
The “rebound controversy”: An overview and theoretical modeling of the rebound step in C− H hydroxylation by cytochrome P450 S Shaik, S Cohen, SP de Visser, PK Sharma, D Kumar, S Kozuch, ... European Journal of Inorganic Chemistry 2004 (2), 207-226 , 2004 2004 Citations: 148
Drug metabolism by cytochrome p450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation? L Ji, AS Faponle, MG Quesne, MA Sainna, J Zhang, A Franke, D Kumar, ... Chemistry–A European Journal 21 (25), 9083-9092 , 2015 2015 Citations: 137
Theoretical study of N-demethylation of substituted N, N-dimethylanilines by cytochrome P450: The mechanistic significance of kinetic isotope effect profiles Y Wang, D Kumar, C Yang, K Han, S Shaik The Journal of Physical Chemistry B 111 (26), 7700-7710 , 2007 2007 Citations: 136
Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states–two oxidants conundrum S Shaik, H Hirao, D Kumar Natural product reports 24 (3), 533-552 , 2007 2007 Citations: 135
