JRF (Project) Position Available. Please contact mishra[@]chem.iitkgp.ac.in or apply here

  • Independent publications of group members
    1. Ligands-Induced Open-Close Conformational Change during DapE Catalysis: Insights from Molecular Dynamics Simulations
      S. Muduli and S. Mishra
      Proteins: Struct. Funct. Bioinform. (2023) In press.

    2. Electron Density in the Multiscale Treatment of Biomolecules
      S. Karmakar, S. Muduli, A. Paul, and S. Mishra
      In Fundamentals of Electron Density. Nova Science Publishers, (2023) In press.

    3. Synthesis and Application of Dual Electron-Deficient Featured Copolymers and their Sequential Fluorination for Ambipolar Organic Thin Film Transistors
      D. Patra, X. Zhan, R. Linthoinganbi, S. Muduli, S. Mishra, Y. Liu, and S. Park
      J. Mat. Chem. C (2023) In press.

    4. 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.

    5. Transition Metal Phthalocyanines as Redox Mediators in Li-O2 batteries: A Combined Experimental and Theoretical Study of the Influence of 3d Electrons in Redox Mediation
      S. Mandal, R. Samajdar, S. Parida, S. Mishra, A. Bhattacharyya
      ACS Appl. Mater. Interfaces 14 (2022) 26714.

    6. 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.

    7. Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach
      S. Rahman, K. Rajak, S. Mishra, and A. K. Das
      J. Mol. Graph. Model. 115 (2022) 108215.

    8. Modulation of Electrochemical and Spectroscopic Properties in Ru(II)-Terpyridyl End-capped Homobimetallic Organometallic Complexes by Varying pi-Conjugated Organic Spacers
      A. Sil, S. S. Roy, V. K. Mishra, S. N. Islam, S. Mishra, and S. K. Patra
      Chemistry Select 7 (2022) e202200152.

    9. Selective and Swift-responsive off-on Rhodamine B Based Chemosensors: Recognition of Multi-Metal Ions, On-site Sensing of Fe(III) in Water Samples and Bioimaging in Aqueous Media
      H. Battula, S. Muduli, S. P. Bandi, S. Kapoor, S. Mishra, H. Aggarwal, V. Venuganti, S. Jayanty
      J. Photochem. Photobiol. A 426 (2022) 113748.

    10. 7,7-bis(N, N-diethylethylenediamino)-8,8-dicyanoquinodimethane: Effect of Ethyl Moiety on the Photophysical Property besides Thermal Stability
      A. Syed, S. Mishra and S. Jayanty
      J. Fluoresc. 32 (2022) 115-124.

    11. Pomegranate Peel Polyphenols Prophylaxis Against SARS-CoV-2 Main Protease by In-silico Docking and Molecular Dynamics Study
      M. Rakshit, S. Muduli, P. Srivastav and S. Mishra
      J. Biomol. Struct. Dyn. 40 (2021) 12917-12931.

    12. Metal-Ion Promiscuity of Microbial Enzyme DapE at its Second Metal Binding Site
      A. Paul and S. Mishra
      J. Biol. Inorg. Chem. 26 (2021) 569-582.

    13. 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.

    14. Distinct Tetracyanoquinodimethane Derivatives: Enhanced Fluorescence in Solutions and Unprecedented Cation Recognition in the Solid State
      A. Syed, H. Battula, S. Mishra, and S. Jayanty
      ACS Omega 6 (2021) 3090-3105.

    15. 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.

    16. Role of Substituents at 3‐position of Thienylethynyl Spacer on Electronic Properties in Diruthenium(II) Organometallic Wire‐like Complexes
      S. S. Roy, S. Roy Chowdhury, S. Mishra, and S. K. Patra
      Chem. Asian J. 15 (2020) 3304-3313.

    17. Flipped Regiospecificity in L434F Mutant of 8-Lipoxygenase
      V. K. Mishra and S. Mishra
      Phys. Chem. Chem. Phys. 22 (2020) 16013-16022.

    18. Correlation Effects in the Photoelectron Spectrum and Photoionization Dynamics of OsO4
      S. Manna and S. Mishra
      Phys. Chem. Chem. Phys. 22 (2020) 628-641.

    19. C3-Thioester/-Ester Substituted Linear Dienones: A Pluripotent Molecular Platform for Diversification via Cascade Pericyclic Reactions
      A. Bankura#, S. Naskar#, S. Roy Chowdhury#, R. Maity, S. Mishra, and I. Das (#equal contribution)
      Adv. Synth. Catal. 362 (2020) 3604-3612.

    20. Through Bond Energy Transfer (TBET)-operated Fluoride Ion Sensing via Spirolactam Ring Opening of a Coumarin-Fluorescein Bichromophoric Dyad
      S. Pradhan, V. K. Mishra, N. Murmu, S. Mishra, and S. Sahu
      RSC Adv. 10 (2020) 28422-28430.

    21. On the Origin of Regio- and Stereo-Specific Catalysis by 8-Lipoxygenase
      V. K. Mishra and S. Mishra
      J. Phys. Chem. B 123 (2019) 10605-10621.

    22. 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.

    23. Spin-orbit Vibronic Coupling in Quartet Pi States of Linear Triatomic Molecules
      L. V. Poluyanov, W. Domcke, and S. Mishra
      J. Chem. Phys. 151 (2019) 134103.

    24. QM/MM-MD Simulation of the Catalytic Hydrolysis of L-Captopril by Microbial Enzyme DapE
      D. Dutta, V. K. Mishra, and S. Mishra
      J. Ind. Chem. Soc. 96 (2019) 767-774.
      Invited article for a special issue on "Theoretical Chemistry"

    25. A Novel PEGylated Block Copolymer in New Age Therapeutics for Alzheimer's Disease.
      S. Som Chaudhury, A. Sannigrahi, M. Nandi, V. K. Mishra, P. De, K. Chattopadhyay, S. Mishra, J. Sil, and C. Das Mukhopadhyay
      Molecular Neurobiology 56 (2019) 6551-6565.

    26. 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.

    27. 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.

    28. Ab Initio Investigation of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes
      S. Roy Chowdhury and S. Mishra
      J. Chem. Phys. 149 (2018) 234302.

    29. Vibronic Structures and Photoelectron Angular Distribution in the Photoelectron Spectrum of ICN
      S. Manna and S. Mishra
      J. Chem. Phys. 149 (2018) 204308.

    30. 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. 515 (2018) 513-520.
      In the special issue for Prof. Domcke's 70th Birthday.

    31. 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.

    32. Diruthenium(II)-capped Oligothienylethynyl Bridged Highly Soluble Organometallic Wires Exhibiting Long-range Electronic Coupling
      S. Roy, A. Sil, D. Giri, S. Roy Chowdhury, S. Mishra and S. K. Patra
      Dalton Trans. 47 (2018) 14293-14303.

    33. Synthesis, Structure, and Photophysical and Electrochemical Properties of Ru(II) Complexes of Arylene-vinylene Terpyridyl Conjugates
      A. Sil, S. Roy Chowdhury, S. Mishra and S. K. Patra
      Dalton Trans. 47 (2018) 9877-9888.






    34. 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.

    35. Heavy Ligand Atom Induced Large Magnetic Anisotropy in Mn(II) Complexes
      S. Roy Chowdhury and S. Mishra
      Phys Chem Chem Phys 19 (2017) 16914-16922.

    36. 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.

    37. Synthesis and Studies on Gelation Ability of Phenol Based Maleate Amphiphile and its Application in Nutraceutical Release
      B. A. Kumar, S. Roy Chowdhury, S. Mishra and R. R. Nayak
      Colloids Surf. A 537 (2017) 310-317.

    38. 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.

    39. 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.

    40. 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.

    41. 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.

    42. 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.
      EurekAlert! NuroScientistNews Drug Discovery & Development
      Telegraph , Business Standard

    43. Carboxylate coordination assisted aggregation for quasi-tetrahedral and partial-dicubane [Cu4] coordination clusters
      T. S. Mahapatra, A. Bauza, D. Dutta, S. Mishra, A. Frontera, and D. Ray
      ChemistrySelect 1 (2016) 64-74.

    44. 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.

    45. Interaction of insulin with anionic phospholipid (DPPG) vesicles
      B. Tah, P. Pal, S. Mishra, and G. B. Talapatra
      Phys. Chem. Chem. Phys. 16 (2014) 3987-3991.

    46. 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.

    47. Structural diversity of copper(I) complexes formed by pyrrole- and dipyrrolylmethane-based diphosphine ligands with Cu-X...HN hydrogen bonds
      S. Kumar, G. Mani, D. Dutta, and S. Mishra
      Inorg. Chem. 53 (2014) 700.




    48. Dynamics in the active site of beta secretase: A network analysis of atomistic simulations
      S. Mishra and A. Caflisch
      Biochemistry 50 (2011) 9328.

    49. Quantitative analysis of ligand migration from transition networks
      S. Mishra and M. Meuwly
      Biophys. J. 99 (2010) 3969.

    50. Reactive processes with molecular simulations
      S. Mishra and M. Meuwly
      In Kinetics and Dynamics From Nano to Bio Scale.
      Springer Series: Challenges and Advances in Computational Chemistry and Physics,
      Volume 12 (2010) Chapter 5.

    51. Atomistic simulation of NO dioxygenation in group I truncated hemoglobin
      S. Mishra and M. Meuwly
      J. Am. Chem. Soc. 132 (2010) 2968.

    52. Nitric oxide dynamics in truncated hemoglobin: Docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations
      S. Mishra and M. Meuwly
      Biophys. J. 96 (2009) 2105.

    53. Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods
      S. Mishra
      Phys.Chem. Chem. Phys. 10 (2008) 3987.

    54. Renner-Teller and spin-orbit vibronic-coupling effects in linear triatomic molecules with a half-filled π shell
      I. Sioutis, S. Mishra, L. V. Poluyanov, and W. Domcke
      J. Chem. Phys. 128 (2008) 124318.

    55. A study of spin-orbit vibronic-coupling effects in the A3Π state of CCX (X = O, S, Se) and CNY (Y = N, P, As)
      S. Mishra, W. Domcke, and L. V. Poluyanov
      Chem. Phys. Lett. 446 (2007) 256

    56. Theoretical calculation of the photodetachment spectra of XAuY- (X, Y= Cl, Br, and I)
      S. Mishra
      J. Phys. Chem. A 111 (2007) 9164.

    57. Spin-orbit vibronic coupling in 3Π states of linear triatomic molecules
      S. Mishra, L. V. Poluyanov, and W. Domcke
      J. Chem. Phys. 126 (2007) 134312.

    58. Quasistationary upper-well states of Exe Jahn-Teller systems with spin-orbit coupling
      L. V. Poluyanov, S. Mishra, and W. Domcke
      Chem. Phys. 332 (2007) 243.

    59. Quasiclassical theory of the dynamical Exe Jahn-Teller effect including spin-orbit interaction
      L. V. Poluyanov, S. Mishra, and W. Domcke
      Mol. Phys. 105 (2007) 1471.

    60. Calculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr-
      S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke
      J. Chem. Phys. 125 (2006) 164327.

    61. Study of strong Σ-Π and spin-orbit vibronic coupling in linear triatomic molecules
      S. Mishra, W. Domcke, and L. V. Poluyanov
      Chem. Phys. 327(2006) 457.

    62. Calculation of the vibronic structure of the X2Π photoelectron spectra of XCN, X= F, Cl, and Br
      S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke.
      J. Chem. Phys. 124 (2006) 044317.

    63. Importance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX2, X= Cl, Br, and I
      S. Mishra, V. Vallet, and W. Domcke.
      ChemPhysChem. 7 (2006) 723.

    64. The relativistic Exe Jahn-Teller effect revisited
      W. Domcke, S. Mishra, and L. V. Poluyanov.
      Chem. Phys. 322 (2006) 405.

    65. Spectroscopic effects of first-order relativistic vibronic coupling in linear triatomic molecules
      S. Mishra, V. Vallet, L. V. Poluyanov, and W. Domcke.
      J. Chem. Phys. 123 (2005) 124104.