Debodyuti Dutta
Affiliations: | 2012-2017 | Department of Chemistry | Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India |
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| Dutta D, Mishra S. (2018) L-Captopril and its derivatives as potential inhibitors of microbial enzyme DapE: A combined approach of drug repurposing and similarity screening. Journal of Molecular Graphics & Modelling. 84: 82-89 |
| Dutta D, Mishra S. (2017) Active Site Dynamics in the Substrate Hydrolysis Catalyzed by DapE Enzyme and Its Mutants from Hybrid QM/MM Molecular Dynamics Simulation. The Journal of Physical Chemistry. B |
| Dutta D, Mishra S. (2016) Loss of Catalytic Activity in the E134D, H67A, and H349A Mutants of DapE: Mechanistic Analysis with QM/MM Investigation. The Journal of Physical Chemistry. B |
| Tah B, Dutta D, Pal P, et al. (2016) QM/MM simulation of the amide-I band in the Raman spectrum of insulin Molecular Physics. 1-13 |
| Dutta D, Mishra S. (2015) Structural and mechanistic insight into substrate binding from the conformational dynamics in apo and substrate-bound DapE enzyme. Physical Chemistry Chemical Physics : Pccp |
| Dutta D, Mishra S. (2014) The structural and energetic aspects of substrate binding and the mechanism of action of the DapE-encoded N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE) investigated using a hybrid QM/MM method. Physical Chemistry Chemical Physics : Pccp. 16: 26348-58 |
| Tah B, Pal P, Roy S, et al. (2014) Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 129: 345-51 |
| Kumar S, Mani G, Dutta D, et al. (2014) Structural diversity of copper(I) complexes formed by pyrrole- and dipyrrolylmethane-based diphosphine ligands with cu-X···HN hydrogen bonds. Inorganic Chemistry. 53: 700-9 |