☰

Sabyashachi Mishra - Publications

Affiliations: 
2012- Department of Chemistry Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India 
Area:
Computational and Theoretical Chemistry
Website:
http://www.chemistry.iitkgp.ac.in/faculty/SM
Tree Info Similar researchers PubMed Report error

42 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Rahman S, Rajak K, Mishra S, Das AK. Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach. Journal of Molecular Graphics & Modelling. 115: 108215. PMID 35636337 DOI: 10.1016/j.jmgm.2022.108215  0.647
2020 Saha Roy S, Roy Chowdhury S, Mishra S, Patra SK. Role of Substituents at 3-position of Thienylethynyl Spacer on Electronic Properties in Diruthenium(II) Organometallic Wire-like Complexes. Chemistry, An Asian Journal. PMID 32790947 DOI: 10.1002/Asia.202000755  0.31
2020 Mishra VK, Mishra S. Flipped regiospecificity in L434F mutant of 8-lipoxygenase. Physical Chemistry Chemical Physics : Pccp. PMID 32632422 DOI: 10.1039/D0Cp02351E  0.313
2019 Manna S, Mishra S. Correlation effects in the photoelectron spectrum and photoionization dynamics of OsO. Physical Chemistry Chemical Physics : Pccp. PMID 31822879 DOI: 10.1039/C9Cp05062K  0.406
2019 Roy Chowdhury S, Mishra S. Light-Induced Spin Crossover in an Intermediate-Spin Penta-Coordinated Iron(III) Complex. The Journal of Physical Chemistry. A. PMID 31663743 DOI: 10.1021/Acs.Jpca.9B06490  0.366
2019 Poluyanov LV, Domcke W, Mishra S. Spin-orbit vibronic coupling in Π4 states of linear triatomic molecules. The Journal of Chemical Physics. 151: 134103. PMID 31594344 DOI: 10.1063/1.5119774  0.521
2019 Sil A, Ghosh U, Mishra VK, Mishra S, Patra SK. Synthesis, Structure, Electrochemical, and Spectroscopic Properties of Hetero-Bimetallic Ru(II)/Fe(II)-Alkynyl Organometallic Complexes. Inorganic Chemistry. PMID 30614701 DOI: 10.1021/Acs.Inorgchem.8B02440  0.31
2018 Roy Chowdhury S, Mishra S. investigation of magnetic anisotropy in intermediate spin iron(iii) complexes. The Journal of Chemical Physics. 149: 234302. PMID 30579306 DOI: 10.1063/1.5050037  0.391
2018 Manna S, Mishra S. Vibronic structure and photoelectron angular distribution in the photoelectron spectrum of ICN. The Journal of Chemical Physics. 149: 204308. PMID 30501231 DOI: 10.1063/1.5050461  0.344
2018 Dutta D, Mishra S. 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. PMID 29936366 DOI: 10.1016/J.Jmgm.2018.06.004  0.538
2018 Chowdhury SR, Manna S, Mishra S. Electronic structure and photoelectron spectroscopy of manganese dihalides from quantum chemical methods and Dyson orbitals Chemical Physics. 515: 513-520. DOI: 10.1016/J.Chemphys.2018.09.040  0.423
2017 Dutta D, Mishra S. 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. PMID 28664734 DOI: 10.1021/Acs.Jpcb.7B04431  0.571
2017 Chowdhury SR, Mishra S. Heavy ligand atom induced large magnetic anisotropy in Mn(ii) complexes. Physical Chemistry Chemical Physics : Pccp. PMID 28630970 DOI: 10.1039/C7Cp02957H  0.352
2017 Roy Chowdhury S, Mishra S. Large Magnetic Anisotropy in Linear CoIIComplexes - Ab Initio Investigation of the Roles of Ligand Field, Structural Distortion, and Conformational Dynamics European Journal of Inorganic Chemistry. 2017: 659-668. DOI: 10.1002/Ejic.201601192  0.352
2016 Dutta D, Mishra S. 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. PMID 27783518 DOI: 10.1021/Acs.Jpcb.6B07446  0.559
2016 Ben Halima S, Mishra S, Raja KM, Willem M, Baici A, Simons K, Brüstle O, Koch P, Haass C, Caflisch A, Rajendran L. Specific Inhibition of β-Secretase Processing of the Alzheimer Disease Amyloid Precursor Protein. Cell Reports. 14: 2127-41. PMID 26923602 DOI: 10.1016/J.Celrep.2016.01.076  0.4
2016 Manna S, Mishra S. The Role of Spin-orbit Coupling in the Double-ionization Photoelectron Spectra of XCN(2+) (X = Cl, Br and I). The Journal of Physical Chemistry. A. PMID 26881722 DOI: 10.1021/Acs.Jpca.5B12219  0.427
2016 Tah B, Dutta D, Pal P, Talapatra GB, Mishra S. QM/MM simulation of the amide-I band in the Raman spectrum of insulin Molecular Physics. 1-13. DOI: 10.1080/00268976.2016.1170220  0.553
2015 Dutta D, Mishra S. Structural and mechanistic insight into substrate binding from the conformational dynamics in apo and substrate-bound DapE enzyme. Physical Chemistry Chemical Physics : Pccp. PMID 26674000 DOI: 10.1039/C5Cp06024A  0.55
2014 Dutta D, Mishra S. 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. PMID 25367594 DOI: 10.1039/C4Cp03986F  0.558
2014 Tah B, Pal P, Roy S, Dutta D, Mishra S, Ghosh M, Talapatra GB. 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. PMID 24747859 DOI: 10.1016/J.Saa.2014.03.044  0.55
2014 Kumar S, Mani G, Dutta D, Mishra S. 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. PMID 24392950 DOI: 10.1021/Ic402253Y  0.525
2011 Mishra S, Caflisch A. Dynamics in the active site of β-secretase: a network analysis of atomistic simulations. Biochemistry. 50: 9328-39. PMID 21942621 DOI: 10.1021/Bi2011948  0.491
2010 Mishra S, Meuwly M. Quantitative analysis of ligand migration from transition networks Biophysical Journal. 99: 3969-3978. PMID 21156139 DOI: 10.1016/J.Bpj.2010.09.068  0.493
2010 Mishra S, Meuwly M. Atomistic simulation of NO dioxygenation in group I truncated hemoglobin Journal of the American Chemical Society. 132: 2968-2982. PMID 20146499 DOI: 10.1021/Ja9078144  0.519
2009 Mishra S, Meuwly M. Nitric oxide dynamics in truncated hemoglobin: docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations. Biophysical Journal. 96: 2105-18. PMID 19289037 DOI: 10.1016/J.Bpj.2008.11.066  0.527
2008 Mishra S. Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods. Physical Chemistry Chemical Physics : Pccp. 10: 3987-91. PMID 18597012 DOI: 10.1039/B801910J  0.431
2008 Sioutis I, Mishra S, Poluyanov LV, Domcke W. Renner-Teller and spin-orbit vibronic coupling effects in linear triatomic molecules with a half-filled pi shell. The Journal of Chemical Physics. 128: 124318. PMID 18376930 DOI: 10.1063/1.2840356  0.562
2008 Sioutis I, Mishra S, Poluyanov LV, Domcke W. Renner-Teller and spin-orbit vibronic coupling effects in linear triatomic molecules with a half-filled π shell Journal of Chemical Physics. 128. DOI: 10.1063/1.2840356  0.501
2007 Mishra S. Theoretical calculation of the photodetachment spectra of XAuY- (X, Y = Cl, Br, and I). The Journal of Physical Chemistry. A. 111: 9164-8. PMID 17713892 DOI: 10.1021/Jp0736645  0.429
2007 Mishra S, Poluyanov LV, Domcke W. Spin-orbit vibronic coupling in 3Pi states of linear triatomic molecules. The Journal of Chemical Physics. 126: 134312. PMID 17430037 DOI: 10.1063/1.2713382  0.564
2007 Poluyanov LV, Mishra S, Domcke W. Quasiclassical theory of the dynamical E × E Jahn-Teller effect including spin-orbit interaction Molecular Physics. 105: 1471-1485. DOI: 10.1080/00268970601150536  0.514
2007 Mishra S, Poluyanov LV, Domcke W. Spin-orbit vibronic coupling in 3Π states of linear triatomic molecules Journal of Chemical Physics. 126. DOI: 10.1063/1.2713382  0.506
2007 Mishra S, Domcke W, Poluyanov LV. A study of spin-orbit vibronic-coupling effects in the over(A, ∼) 3 Π state of CCX (X = O, S, Se) and CNY (Y = N, P, As) Chemical Physics Letters. 446: 256-261. DOI: 10.1016/J.Cplett.2007.08.065  0.557
2007 Poluyanov LV, Mishra S, Domcke W. Quasistationary upper-well states of E × E Jahn-Teller systems with spin-orbit coupling Chemical Physics. 332: 243-248. DOI: 10.1016/J.Chemphys.2006.12.003  0.521
2006 Mishra S, Vallet V, Poluyanov LV, Domcke W. Calculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr-. The Journal of Chemical Physics. 125: 164327. PMID 17092093 DOI: 10.1063/1.2363193  0.574
2006 Mishra S, Vallet V, Domcke W. Importance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX2- (X=Cl, Br, and I). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 723-7. PMID 16514700 DOI: 10.1002/Cphc.200500554  0.57
2006 Mishra S, Vallet V, Poluyanov LV, Domcke W. Calculation of the vibronic structure of the X2Pi photoelectron spectra of XCN, X=F, Cl, and Br. The Journal of Chemical Physics. 124: 044317. PMID 16460172 DOI: 10.1063/1.2161186  0.575
2006 Mishra S, Vallet V, Poluyanov LV, Domcke W. Calculation of the vibronic structure of the photodetachment spectra of CCCl̄ and CCBr̄ Journal of Chemical Physics. 125. DOI: 10.1063/1.2363193  0.415
2006 Mishra S, Domcke W, Poluyanov LV. Study of strong Σ-Π and spin-orbit vibronic coupling effects in linear triatomic molecules Chemical Physics. 327: 457-467. DOI: 10.1016/J.Chemphys.2006.05.023  0.575
2006 Domcke W, Mishra S, Poluyanov LV. The relativistic E x E Jahn-Teller effect revisited Chemical Physics. 322: 405-410. DOI: 10.1016/J.Chemphys.2005.09.009  0.521
2005 Mishra S, Vallet V, Poluyanov LV, Domcke W. Spectroscopic effects of first-order relativistic vibronic coupling in linear triatomic molecules. The Journal of Chemical Physics. 123: 124104. PMID 16392472 DOI: 10.1063/1.2018702  0.584
Show low-probability matches.