Computational Chemistry in Molecular Biology and Molecular Physics
Benchmarking of Different Optimizers in the Variational Quantum Algorithms for Applications in Quantum Chemistry
H. Singh, S. Majumder, and S. Mishra J. Chem. Phys. 159 (2023) 044117.
On the Study of Partial Qubit Hamiltonian for Efficient Molecular Simulation using Variational Quantum Eigensolvers
H. Singh, S. Mishra, and S. Majumder arXiv:2308.12524 [quant-ph].
Hueckel Molecular Orbital Theory on a Quantum Computer: A Scalable System-Agnostic Variational Implementation with Compact Encoding
H. Singh, S. Majumder, and S. Mishra arXiv:2312.02020 [quant-ph].
Deciphering the Role of the Two Metal–Binding Sites of DapE Enzyme via
Metal Substitution
A. Paul and S. Mishra Comput. Biol. Chem. 103 (2023) 107832.
Active Site Dynamics in the Substrate Hydrolysis Catalyzed by DapE Enzyme and Its Mutants from Hybrid QM/MM Molecular Dynamics Simulation
D. Dutta and S. Mishra
J. Phys. Chem. B 121 (2017) 7075-7085.
Loss of Catalytic Activity in the E134D, H67A, and H349A Mutants of DapE: Mechanistic Analysis with QM/MM Investigation
D. Dutta and S. Mishra J. Phys. Chem. B 120 (2016) 11654-11664.
QM/MM Simulation of the Amide-I Band in the Raman Spectrum of Insulin
B. Tah, D. Dutta, P. Pal, G. B. Talapatra, and S. Mishra Mol. Phys. 114 (2016) 1939-1951.
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
D. Dutta and S. Mishra Phys. Chem. Chem. Phys. 16 (2014) 26348-26358.
L-Captopril and its Derivatives as Potential Inhibitors of Microbial Enzyme DapE: A Combined Approach of Drug Repurposing and Similarity Screening
D. Dutta and S. Mishra J. Mol. Graphics Modell. 84 (2018) 82-89.
Structural and mechanistic insight into the substrate binding from the conformational dynamics in apo and substrate-bound DapE enzyme
D. Dutta and S. Mishra Phys. Chem. Chem. Phys. 18 (2016) 1671-1680.
Specific Inhibition of beta-Secretase Processing of the Alzheimer Disease Amyloid Precursor Protein
S. B. Halima, S. Mishra, K. M. Raja, M. Willem, A. Baici, K. Simons, O. Brustle, P. Koch, C. Haass, A. Caflisch, L. Rajendran Cell Reports, 14 (2016) 2127-2141.
The Interplay of Vibronic and Spin-Orbit Coupling in the Fluorescence Quenching in trans-dithionated PDI
K. Dakua, K. Rajak, and S. Mishra J. Chem. Phys. 159 (2023) 114302.
Vibronic Structures and Photoelectron Angular Distribution in the Photoelectron Spectrum of ICN
S. Manna and S. Mishra J. Chem. Phys. 149 (2018) 204308
Electronic Structure and Photoelectron Spectroscopy of Manganese Dihalides from Quantum Chemical Methods and Dyson Orbitals
S. Roy Chowdhury, S. Manna, and S. Mishra Chem. Phys. (2018)
The Role of Spin-Orbit Coupling in the Double-Ionization Photoelectron Spectra of XCN2+ (X = Cl, Br, and I)
S. Manna and S. Mishra J. Phys. Chem. A 120 (2016) 1554-1561.
Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin
B. Tah, P. Pal, S. Roy, D. Dutta, S. Mishra, M. Ghosh, and G. B. Talapatra Spectrochim. Acta A 129 (2014) 345-351.
Spin-State Energetics and Magnetic Anisotropy in Penta-coordinated Fe(III) Complexes with Different Axial and Equatorial Ligand Environments
S. Joshi, S. Roy Chowdhury, and S. Mishra Phys. Chem. Chem. Phys. 25 (2023) 17680-17691.
Spin-Vibronic Coupling in the Quantum Dynamics of a Fe(III) Trigonal Bipyramidal Complex
K. K. Dakua, K. Rajak, and S. Mishra J. Chem. Phys. 156 (2022) 134103.
Light-Induced Spin Crossover in an Intermediate-Spin Penta-Coordinated Iron(III) Complex
S. Roy Chowdhury and S. Mishra J. Phys. Chem. A 123 (2019) 9883-9892.
Ab Initio Investigation of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes
S. Roy Chowdhury and S. Mishra J. Chem. Phys. 149 (2018) In press.
Large Magnetic Anisotropy in Linear Co(II) Complexes: Ab Initio Investigation of Role of Ligand Field, Structural Distortion, and Conformational Dynamics
S. Roy Chowdhury and S. Mishra Eur. J. Inorg. Chem. (2017) 659-668.
Self-Assembling Behaviour of Perylene, Perylene Diimide, and Thionated Perylene Diimide Deciphered through Non-Covalent Interactions
S. Parida, S. K. Patra, and S. Mishra ChemPhysChem 23 (2022) e202200361.
Synthesis, Structural Characterization, and Bonding Analysis of Two-coordinate Copper(i) and Silver(i) Complexes of Pyrrole-based bis(phosphinimine): New Metal-Pyrrole Ring π-Interactions
V. K. Jha, S. Das, V. Subramaniyan, T. Guchhait, K. K. Dakua, S. Mishra and G. Mani Dalton Trans. 50 (2021) 8036-8044.
Aging Dependent Morphological Crystallinity Determines Membrane Activity of L-Phenylalanine Self-Assembles
P. Banerjee, K. Rajak, P. Nandi, S. Pal, M. Ghosh, S. Mishra and N. Sarkar J. Phys. Chem. Lett. 11 (2020) 8585-8591.
Visible-Light-Activated Divergent Reactivity of Dienones: Dimerization in Neat Conditions and Regioselective E to Z Isomerization in the Solvent.
S. Naskar#, S. Roy Chowdhury#, S. Mondal, D. K. Maiti, S. Mishra, and I. Das (#equal contribution) Org. Lett. 21 (2019) 1578-1582.
Synthesis, Structure, Electrochemical and Spectroscopic Properties of Hetero-Bimetallic Ru(II)/Fe(II)-Alkynyl Organometallic Complexes.
A. Sil, U. Ghosh, V. K. Mishra, S. Mishra, and S. K. Patra Inorg. Chem. 58 (2019) 1155-1166.