Publications

88. Nucleobase Level Information into the Folding of G-Quadruplex by Anti-inflammatory Drugs in the Absence of Salt. A. Bisoi, T. Majumdar, S. Sarkar, P.C. Singh* (Just Accepted) 

87. Electrostatic versus Hydrogen Bonding Control of Selectivity in CO2 Reduction by Iron Porphyrins. S. Gosh, S. Patra, A. Bisoi, S. Ghosh, N. Maurya, A. Das, P.C. Singh, A. Dey* ACS. Catal. 2025, 15, 5, 3595-3610

86. Flanking Effect on the Folding of Telomeric DNA sequences into G-Quadruplex Induced by Antimalarial Drugs,  A. Bisoi, T. Majumder, S. Sarkar, P.C. Singh,* J. Phys. Chem. B. 2025, 129, 3, 835-843

85. Ionic Liquids-Induced Recovery of the G-Quadruplex DNA Destabilized by Dodine Fungicide,  A. Bisoi, T. Majumder, P.C. Singh,* J. Phys. Chem. B. 2024, 128, 38, 9111-9119

84. Flanking Effect on the Structure and Stability of Human Telomeric G-Quadruplex in Varying Salt Concentrations,  A. Bisoi, S. Sarkar, P.C. Singh,* J. Phys. Chem. B. 2024, 128, 29, 7121-7128

83. Loop nucleobases-dependent folding of G-quadruplex in normal and cancer cell-mimicking KCl microenvironments, A. Bisoi, S. Sarkar, P.C. Singh,* Int. J. Biol. Marcomol., 2024, 265, 131050

82. Hydrophobic Interaction-Induced Topology-Independent Destabilization of G-Quadruplex, A. Bisoi, S. Sarkar, P.C. Singh,* Biochemistry, 2023, 62, 23, 3430-3439

81. Antimalarial Drugs Induce the Selective Folding of Human Telomeric G-Quadruplex in a Cancer-Mimicking Microenvironment, S. Sarkar,*† A. Bisoi,†  P.C. Singh, J. Phys. Chem. B. 2023, 127, 30, 6648-6655

80. Chemical Interaction Regulates the Folding and Topology of the G-Quadruplex Exclusively Induced by a Crowder, A. Bisoi,  P.C. Singh,* J. Phys. Chem. Lett., 2023, 14, 19, 4510-4516

79. Nucleobase Specific Understanding about the Interaction of Antimalarial Drug Chloroquine with Duplex DNA, A. Bisoi, S. Sarkar, T. Lai, P.C. Singh,* J. Phys. Chem. B. 2023, 127, 15, 3341-3351

78. Selective Action of Antimalarial Hydroxychloroquine on the Packing of Phospholipids and Interfacial Water Associated with Lysosomal Model Membranes: A Vibrational Sum Frequency Generation Study,  S. Sarkar, P.C. Singh,* Langmuir, 2023, 39, 2435-2443

77. Understanding of the interactions of biological macromolecules with lipids using vibrational sum-frequency generation spectroscopy, S. Sarkar, A. Bisoi, P.C. Singh*, J Raman Spectrosc, 2022, 53, 1828   (Invited)

76. Contrasting Effect of Salts on the Binding of Antimalarial Drug Hydroxychloroquine with Different Sequences of Duplex DNA, A. Bisoi†, S. Sarkar†, P.C. Singh*, J. Phys. Chem. B, 2022, 126, 4, 5605-4612

75. Substitution enables significant new decay channels in non-canonical amino acid, P. Ghosh, T. Nandy, P.C. Singh*, D. Ghosh*.  Phys. Chem. Chem. Phys., 2022, 24, 17695

74. Spectroscopic and Molecular Dynamics Aspect of Antimalarial Drug Hydroxychloroquine Binding with Human Telomeric G-Quadruplex, S. Sarkar*, A. Bisoi, P.C. Singh*, J. Phys. Chem. B, 2022, 126, 4, 5641-5249

73. pH Regulates Ligand Binding to an Enzyme Active Site by Modulating Intermediate Populations, Kushal Singh, Aswathy N. Muttathukattil, Prashant Chandra Singh, Govardhan Reddy*, J. Phys. Chem. B, 2022, 126, 47, 9759-9770

72. DNA-induced Reorganization of Water at Model Membrane Interfaces Investigated by Heterodyne-Detected Vibrational Sum Frequency Generation Study, P.C. Singh, M. Ahmed, S. Nihonyanagi*, S. Yamaguchi, T. Tahara*, J. Phys. Chem. B, 2022, 126, 4, 840-846

71. Protonation State of Dopamine Neurotransmitter at the Aqueous Interface: Vibrational Sum Frequency Generation Study, B. Biswas and P.C. Singh*, Langmuir, 2022, 38, 4, 1380-1385

70. Role of the weak noncovalent interactions in the stability of the aggregated protonated dopamine in the aqueous solution: Spectroscopic and quantum chemical calculation studies, A. Chowdhury and P.C. Singh*, J. Chem. Sci., 2022, 134, 25 

69. The combined action of cations and anions of ionic liquids modulates the formation and stability of G-quadruplex DNA, S. Sarkar* and P.C. Singh, Phys. Chem. Chem. Phys., 2021, 23, 24497-24504

68. Photophysical Properties of Noncanonical Amino Acid 7-Fluorotryptophan Sharply Different from Those of Canonical Derivative Tryptophan: Spectroscopic and Quantum Chemical Calculations, T. Nandy and P.C. Singh*, J. Phys. Chem. B, 2021, 125, 23, 6214–6221

67. Spectroscopic and Simulation Studies of the Sequence-Dependent DNA Destabilization by a Fungicide, S. Sarkar and P.C. Singh*, ACS Omega, 2021, 6, 22, 14371–14378 

66. Groove Switching of Hydroxychloroquine Modulates the Efficacy of Binding and Induced Stability to DNA, S. Sarkar, S. Roy, P.C. Singh*, J. Phys. Chem. B, 2021, 125, 25, 6889–6896

65. Sequence specific hydrogen bond of DNA with denaturants affects its stability: Spectroscopic and simulation studies, S. Sarkar and P.C. Singh*, BBA - General Subjects, 2021, 1865, 129735

64. Signature of the surface hydrated proton and associated restructuring of water at model membrane interfaces: a vibrational sum frequency generation study, B. Biswas and P.C. Singh*, Phys. Chem. Chem. Phys., 2021, 23, 14764-14769

63. The enhanced dissociation and associated surface structure of the anesthetic propofol at the water interface: vibrational sum frequency generation study, B. Biswas and P.C. Singh*, Phys. Chem. Chem. Phys., 2021, 23, 24646-24651

62. Restructuring of Membrane Water and Phospholipids in Direct Interaction of Neurotransmitters with Model Membranes Associated with Synaptic Signaling: Interface-Selective Vibrational Sum Frequency Generation Study, B. Biswas and P.C. Singh*, J. Phys. Chem. Lett., 2021, 12, 11, 2871–2879

61. DNA-Induced Restructuring of Interfacial Water and the Hydrocarbon Chain of Different Forms of Fungicide at the Water Interface: Vibrational Sum Frequency Generation Study, B. Biswas and P.C. Singh, J. Phys. Chem. C, 2021, 125 (5), 3001-3008

60. Fluorine Induced Conformational Switching and Modulation in Photophysical Properties of 7-Fluorotryptophan: Spectroscopic, Quantum Chemical Calculation and Molecular Dynamics Simulation Studies, T. Nandy, S. Mondal and P.C. Singh*, J. Photochem. Photobiol. A, 2020, 3, 100011

59. Experimental insight into enzyme catalysis and dynamics : A review on applications of state of art spectroscopic methods, P. Mukherjee, P.C. Singh, Adv Protein Chem Struct Biol, 2020, 122, 33-62 

58. Sequence specific hydrogen bond of DNA with denaturants affects its stability: Spectroscopic and simulation studies, S. Sarkar and P.C. Singh, Biochim. Biophys. Acta (BBA)-General Subjects, 2020, 1865 (1), 129735

57. Anions of Ionic Liquids Are Important Players in the Rescue of DNA Damage, S. Sarkar, P.C. Singh, J. Phys. Chem. Lett., 2020, 11 (23), 10150-10156

56. Hydrogen bonding of ionic liquids in the groove region of DNA controls the extent of its stabilization: synthesis, spectroscopic and simulation studies, S. Sarkar, P. Rajdev and P.C. Singh, Phys. Chem. Chem. Phys., 2020, 22 (27), 15582-15591

55. Alteration of the groove width of DNA induced by the multimodal hydrogen bonding of denaturants with DNA bases in its grooves affects their stability, S. Sarkar and P.C. Singh, Biochim. Biophys. Acta (BBA)-General Subjects, 2020, 1864 (3), 129498

54. Molecular aspects of the role of groove and stacked regions of DNA in binding with lipids: Spectroscopic and docking studies, T. Nandy, B. Biswas, P.C. Singh, J. Mol. Liq., 2020, 303, 112672

53. Evolution of Different Structures of the Fungicide Dodine and Changes in the Associated Water at the Air/Water Interface: Vibrational Sum Frequency Generation Study, B. Biswas, S. Sarkar and P.C. Singh, J. Phys. Chem. C, 2020, 124 (33), 18063-18069

52. Interaction of α‐Synuclein with Phospholipids and the Associated Restructuring of Interfacial Lipid Water: An Interface‐Selective Vibrational Spectroscopic Study, B. Biswas, S. Roy, J.A. Mondal and P.C. Singh, Angewandte Chemie, 2020, 59 (50), 22731-22737

51. Solvent organization around the noncanonical part of tyrosine modulates its fluorescence properties, T. Nandy, S. Mondal and P.C. Singh*, Phys. Chem. Chem. Phys., 2019, 21 (11), 6042-6050

50. Multimodal Interactions of Dopamine Hydrochloride with the Groove Region of DNA: A Key Factor in the Enhanced Stability of DNA, S. Sarkar, A. Chowdhury and P.C. Singh*, J. Phys. Chem. B, 2019, 123 (50), 10700-10708

49. Mechanistic Aspects of Fungicide-Induced DNA Damage: Spectroscopic and Molecular Dynamics Simulation Studies, S. Sarkar and P.C. Singh*, J. Phys. Chem. B, 2019, 123 (41), 8653-8661

48. Hydrophobic Hydration of Fluoroalkyl (C–F) is Distinctly Different from That of Its Hydrogenated Counterpart (C–H), as Observed by Raman Difference with Simultaneous Curve, S. Roy, B. Biswas, N. Ghosh, P.C. Singh*, J. A. Mondal, J. Phys. Chem. C, 2019, 123 (44), 27012-27019

47. Does Fungicide “Dodine” Unfold Protein like Kosmo-Chaotropic Agent?, B. Biswas and P. C. Singh*, J. Phys. Chem. B, 2019, 123 (39), 8240-8246

46. Molecular Level Insight into the Counteraction of Trehalose on the Activity as well as Denaturation of Lysozyme Induced by Guanidinium Chloride, B. Biswas and P. C. Singh*, Chem. Phys., 2019, 527, 110489

45. The role of fluorocarbon group in the hydrogen bond network, photophysical and solvation dynamics of fluorinated molecules, B. Biswas and P.C. Singh*, J. Fluor. Chem., 2019, 109414

44. Alteration of the groove width of DNA induced by the multimodal hydrogen bonding of denaturants with DNA bases in its grooves affects their stability, S. Sarkar and P. C. Singh*, BBA - General Subjects, 2019, 1864,129498

43. Role of Disulfide Bonds and Topological Frustration in the Kinetic Partitioning of Lysozyme Folding Pathways, N. Aswathy Muttathukatti, P.C. Singh, G. Reddy, J. Phys. Chem B, 2019,123, 3232-3241

42. Heterodyne-​Detected Vibrational Sum Frequency Generation Study of Air-​Water-​Fluoroalcohol Interface: Fluorocarbon Group-​Induced Structural and Orientational Change of Interfacial Water, S. Roy, B. Biswas, J.A. Mondal and P.C. Singh*, J. Phys. Chem C, 2018, 122, 26928-26933

41. Contrasting Effects of Guanidinium Chloride and Urea on the Activity and Unfolding of Lysozyme, B. Biswas, N. Aswathy Muttathukatti, G. Reddy and P.C. Singh*, ACS Omega, 2018, 3, 14119-14126

40. Understanding the Role of Hydrophobic Terminal in the Hydrogen Bond Network of the Aqueous Mixture of 2,​2,​2-​Trifluoroethanol: IR, Molecular Dynamics, Quantum Chemical as Well as Atoms in Molecules Studies, S. Mondal, B. Biswas, T. Nandy and P.C. Singh*, J. Phys. Chem B, 2018, 122, 7811-7820

39. Spectroscopic and Molecular Dynamics Simulation Study of Lysozyme in the Aqueous Mixture of Ethanol: Insights into the Nonmonotonic Change of the Structure of Lysozyme, S. Sarkar, B. Biswas and P.C. Singh*, J. Phys. Chem B, 2018, 122, 7811-7820

38. The Unusual Visible Fluorescence Violating the Kasha's Rule Suggests the Aggregation of Guanidinium Carbonate in its Aqueous Medium, B. Biswas and P.C. Singh*, J. Mol. Liq., 2018, 253, 211-216

37. Cooperative Hydrogen-Bond Dynamics at a Zwitterionic Lipid/Water Interface Revealed by 2D HD-VSFG Spectroscopy, K. Inoue, P. C. Singh, S. Nihonynanagi, S. Yamaguchi and T. Tahara, J. Phys. Chem. Lett., 2017, 8, 5160-5165

36. Hydrophobic Fluorine Mediated Switching of Hydrogen Bonding Site as well as Orientation of Water Molecules in the Aqueous Mixture of Monofluoroethanol: IR, Molecular Dynamics and Quantum Chemical Studies, S. Mondal, B. Biswas, T. Nandy and  P. C. Singh*, Phys. Chem. Chem. Phys., 2017, 19, 24667-24677

35. Role of Dispersive Fluorous Interaction in the Solvation Dynamics of the Perfluoro Group Containing Molecules, S. Mondal, S. Chatterjee, R. Halder, B. Jana, B. Biswas and P. C. Singh*, J. Phys. Chem. B, 2017, 121, 7681–7688

34. A combined molecular dynamics simulation, atoms in molecule analysis and IR study on the biologically important bulk fluorinated ethanols to understand the role of weak interactions in their structural microheterogeneity and hydrogen Bond Network, S. Mondal, B. Biswas, S. Sarkar and P. C. Singh*, J. Mol. Liq., 2017, 240, 708-716

33. Combined molecular dynamics, atoms in molecules, and IR studies of the bulk monofluoroethanol and bulk ethanol to understand the role of organic fluorine in the hydrogen bond network, B. Biswas, S. Mondal and P. C. Singh*, J. Phys. Chem. A, 2017, 121,1250-1260

32. Solvent organization around the perfluoro group of coumarin 153 governs its photophysical properties: An experimental and simulation study of coumarin dyes in ethanol as well as fluorinated ethanol solvents, S. Mondal, R. Haldar, B. Biswas, B. Jana and P. C. Singh*, J. Chem. Phys., 2016, 144, 184504

31. Femtosecond hydrogen bond dynamics of bulk-like and bound water at positively and negatively charged lipid interfaces revealed by 2D HD-VSFG spectroscopy, P. C. Singh, K. Inoue, S. Nihonynanagi, S. Yamaguchi, T. Tahara, Angew. Chem. Int. Ed., 2016, 55, 10621 –10625

30. Role of hydrogen bond in the solvation behavior of the binary mixtures containing fluorocarbon alcohol molecules and chloroform: An experimental and theoretical study, B. Biswas, S. Mondal,  P. C. Singh*, Chemistry Select, 2016, 1, 5607-5617

29. Effect of hydration on the organo-noble gas molecule HKrCCH: role of krypton in the stabilization of hydrated HKrCCH complexes, B. Biswas and P. C. Singh*, Phys. Chem. Chem. Phys., 2015, 17,30632-30641

28. Theoretical study on the microhydration of atmospherically important carbonyl sulfide in its neutral and anionic Forms: Bridging the gap between the bulk and finite size microhydrated cluster, S. Mondal, U. A. Teja and P. C. Singh*, J. Phys. Chem. A, 2015, 119, 3644-3652

27. Effect of microhydration on the atmospherically important metastable carbonyl sulfide anion: Structure, energetic and infrared study, S. Mondal, U. A. Teja and P. C. Singh*, Int. J. Quantum Chem., 2015, 115, 785-795

26. 2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H2O and HOD water at charged interfaces, K. Inoue, S. Nihonynanagi, P. C. Singh, S. Yamaguchi, T. Tahara, J. Chem. Phys., 2015,  142, 212431

25. Interfacial water in the vicinity of a positively charged interface studied by steady-state and time-resolved heterodyne-detected vibrational sum frequency generation, P. C. Singh, S. Nihonynanagi, S. Yamaguchi, T. Tahara, J. Chem. Phys., 2014,  141, 18C527

24. Noble gas induced surprisingly higher stability of π hydrogen bonded complex: comparative study of hydrogen bonded complexes of HKrCCH and HCCH with H2O, NH3, CH3OH and CH3NH2, S. Mondal and P. C. Singh*, RSC Advances, 2014, 4, 20752-20760

23. Femtosecond ultrafast water dynamics at charged lipid interfaces revealed by 2D heterodyne-detected vibrational sum frequency generation, S. Nihonynanagi, P. C. Singh, K. Inoue, S. Yamaguchi, T. Tahara, International Conference on Ultrafast Phenomena, UTH 1A. 3

22. Ultrafast vibrational dynamics of water at a zwitterionic lipid/water interface revealed by two-dimensional heterodyne-detected vibrational sum frequency generation (2D HD-VSFG), K. Inoue, P. C. Singh, S. Nihonynanagi, S. Yamaguchi, T. Tahara, Ultrafast Phenomena, XIX, 309-312

21. Ultrafast vibrational dynamics of hydrogen bond network terminated at the air/water interface: A two-dimensional heterodyne-detected vibrational sum frequency generation study, P. C. Singh, S. Nihonynanagi, S. Yamaguchi, T. Tahara, J.Chem. Phys., 2013, 139, 161101

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Before joining IACS 

20. Two-​dimensional heterodyne-​detected VSFG spectroscopy of water molecules at charged interfaces, S. Nihonynanagi, P. C. Singh, S. Yamaguchi, T. Tahara, EPJ web of conferences, 2013, 41, 05022

19. Ultrafast vibrational dynamics of water at a charged interface revealed by two-dimensional heterodyne-detected vibrational sum frequency generation, P. C. Singh, S. Nihonynanagi, S. Yamaguchi, T. Tahara, J. Chem. Phys., 2012, 137, 094706

18. Ultrafast vibrational dynamics of a charged aqueous interface by femtosecond time-resolved heterodyne-detected sum frequency generation, S. Nihonynanagi, P. C. Singh, S. Yamaguchi, T. Tahara, Bull. Chem. Soc. Jpn , 2012, 85, 758

17. C–H···O/N hydrogen bonded complexes of FKrCCH are stronger than FCCH complexes: Effect of Rare Gas Insertion, P. C. Singh*, Chem. Phys Lett., 2011, 515, 206

16. Theoretical Study of C-H¼H-B dihydrogen bonded complexes between inert molecules FNgCCH (Ng=Ar and Kr) and borane-amines, P. C. Singh*,  Chem. Phys., 2011, 389, 96

15. Phenylacetylene : A hydrogen bonding chameleon, S. Maity, M. Guin, P. C. Singh and G. N. Patwari, Chem. Phys. Chem., 2011, 12, 26

14. Photodissociation and photoelectron imaging of molecular ions: Probing multisurface and multichannel dynamics., P. C. Singh, S. Lei, M. H. Kim, A. G. Suits, Chem. Sci., 2010, 1, 552

13. Photodissociation dynamics of methylamine cation and its relevance to Titan’s ionosphere, P. C. Singh, L. Shen, J. Zhou,H. B. Schlegal, A. G. Suits Astrophys. J., 2010, 710, 112

12. Production of O2 Herzberg state in the deep UV photodissociation of ozone, R. Schinke, G. C. Mcbane, L. Shen P. C. Singh, A. G. suits J. Chem. Phys., 2009, 131, 011101

11. Infrared-optical double resonance spectroscopy: a selective and sensitive tool to investigate structures of molecular clusters in the gas phase., P. C. Singh, G. N. Patwari, Curr.Sci., 2008, 95, 469

10. Infrared-optical double resonance spectroscopy: a selective and sensitive tool to investigate structures of molecular clusters in the gas phase, P. C. Singh, G. N. Patwari, Curr. Sci., 2008, 95, 469

9. Water complexes of styrene and 4-fluorostyrene: a combined electronic, vibrational spectroscopic and ab-initio investigation, P. C. Singh, S. Maity, G. N. Patwari, J. Phys. Chem. A, 2008, 112, 9702

8. Infrared-optical double-resonance measurements on O-H...H-Ge dihydrogen-bonded phenol-triethylgermanium hydride complex in the gas phase, P. C. Singh, D. K. Maity, G. N. Patwari, J. Phys. Chem. A, 2008, 112, 9702

7. IR-UV double resonance spectroscopic investigation of phenylacetylene-alcohol complexes: Alkyl group induced hydrogen bond switching, P. C. Singh, G. N. Patwari, J. Phys. Chem. A, 2008, 112, 5521

6. Electronic and vibrational spectroscopic investigation of phenylacetylene-amine complexes: Evidence for the diversity in the intermolecular structures, P. C. Singh, G. N. Patwari, J. Phys. Chem. A, 2008, 112, 4426

5. Structure of the phenylacetylene-water complex as revealed by infrared-ultraviolet double resonance spectroscopy, P. C. Singh and G. N. Patwari, J. Phys. Chem. A, 2008, 112, 3360

4. Proton affinity correlations between hydrogen and dihydrogen bond acceptors, P. C. Singh, G. N. Patwari, J. Phys. Chem. A, 2007, 111, 3178

3. Theoretical investigation of in-plane hydrogen-bonded complexes of ammonia with partially substituted fluorobenzenes, P.C. Singh, M. Ray, G. N. Patwari, J. Phys. Chem. A, 2007, 111, 2772

2. The C-H.......H-B dihydrogen bonded borane-trimethylamine dimer: A computational study, P. C. Singh, G. N. Patwari, Chem. Phys. Lett.,    2006, 419, 265

1. Theoretical Investigation of C-H......H-B dihydrogen bonded complexes of acetylene with borane-trimethylamine, P. C. Singh, G. N. Patwari,    Chem. Phys. Lett., 2006, 419, 5

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    * Corresponding author, † Equal Author Contributions

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