Active Site Dynamics in the Substrate Hydrolysis Catalyzed by DapE Enzyme and Its Mutants from Hybrid QM/MM Molecular Dynamics Simulation by Mishra S., Dutta D. J. Phys. Chem. B 121 7075-7085 (2017)

Heavy ligand atom induced large magnetic anisotropy in Mn(II) complexes by Roy Chowdhury S., Mishra S. Phys Chem Chem Phys 19 16914-16922 (2017)

Loss of Catalytic Activity in the E134D, H67A, and H349A Mutants of DapE: Mechanistic Analysis with QM/MM Investigation by Dutta D., Mishra S. J. Phys. Chem. B 120 11654-11664 (2016)

Large Magnetic Anisotropy in Linear Co(II) Complexes: Ab Initio Investigation of Role of Ligand Field, Structural Distortion, and Conformational Dynamics by Roy Chowdhury S., Mishra S. Eur. J. Inorg. Chem. 659-668 (2017)

Structural and mechanistic insight into the substrate binding from the conformational dynamics in apo and substrate-bound DapE enzyme by Dutta D., Mishra S. Phys Chem Chem Phys 18 1671-1680 (2016)

The Role of Spin-Orbit Coupling in the Double-Ionization Photoelectron Spectra of XCN2+ (X = Cl, Br, and I) by Manna S., Mishra S. J. Phys. Chem. A 120 1554-1561 (2016)

Specific Inhibition of beta-Secretase Processing of the Alzheimer Disease Amyloid Precursor Protein by Halima S., Mishra S. , Raja K. , Willem M. , Baici A. , Simons K. , Brustle O. , Koch P. , Haas C. , Caflisch A. , Rajendran L. Cell Reports 14 1-15 (2016)

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 by D. Dutta and S. Mishra Phys Chem Chem Phys 16 - (2014)

QM/MM Simulation of the Amide-I Band in the Raman Spectrum of Insulin by Tah B., Dutta D. , Pal P. , Talapatra G. , Mishra S. Mol. Phys. 114 1939-1951 (2016)

Carboxylate Coordination Assisted Aggregation for Quasi- Tetrahedral and Partial- Dicubane [Cu4] Coordination Clusters by Mahapatra T. S., Bauza A. , Dutta D. , Mishra S. , Fontera A. , Ray D. ChemistrySelect (2016), 1(1) 1 64-75 (2016)

Principal Investigator

Conformational Dynamics, Substrate Specificity and Catalytic Mechanism of Lipoxygenases Science and Engineering Research Board (SERB)

Ph.D. Students

Soumitra Manna
Area of Research: Theoretical Chemistry

Sabyasachi Roy Chowdhury
Area of Research: Theoretical Chemistry

Vipin Kumar Mishra
Area of Research: Computational Chemistry

Atanuka Paul
Area of Research: Computational Chemistry