3DSDSCAR

Research Group of Prof. K. Veluraja

Manonmaniam Sundaranar University, PSN College of Engineering & Technology and VIT Vellore.
LIST OF PUBLICATIONS IN INTERNATIONAL JOURNALS (Chronologically reverse)

  1. Structural and conformational dynamics of human milk oligosaccharides, lacto-N-fucopentaose I and II, through molecular dynamics simulation
    B. Lalithamaheswari, C. Anu Radha
    Journal of Carbohydrate Chemistry, (2023) – In press.
  2. Structural and binding studies of 2′-and 3-fucosyllactose and its complexes with norovirus capsid protein by molecular dynamics simulations
    B. Lalithamaheswari, C. Anu Radha
    Journal of Biomolecular Structure and Dynamics, (2023) – In press.
  3. Investigation on the Binding Properties of N1 Neuraminidase of H5N1 Influenza Virus in Complex with Fluorinated Sialic Acid Analog Compounds–A Study by Molecular Docking and Molecular Dynamics Simulations
    R. A. Jeyaram, C. Anu Radha
    Brazilian Journal of Physics, (2022) 52(21).
  4. N1 neuraminidase of H5N1 avian influenza A virus complexed with sialic acid and zanamivir – A study by molecular docking and molecular dynamics simulation
    R. A. Jeyaram, C. Anu Radha
    Journal of Biomolecular Structure and Dynamics, (2022) 42 (21), 11434 – 11447.
  5. Investigations on the binding specificity of β-galactoside analogues with human galectin-1 using molecular dynamics simulations
    J. Jino Blessy, N. R. Siva Shanmugam, K. Veluraja, M. Michael Gromiha
    Journal of Biomolecular Structure and Dynamics, (2022) 40 (20), 10094 – 10105.
  6. PCA-MutPred: Prediction of Binding Free Energy Change Upon Missense Mutation in Protein-carbohydrate Complexes
    N. R. Siva Shanmugam, J. Jino Blessy, K. Veluraja, M. Michael Gromiha
    Journal of Molecular Biology, (2022) 434 (11), 167526.
  7. Prediction of protein–carbohydrate complex binding affinity using structural features
    N. R. Siva Shanmugam, J. Jino Blessy, K. Veluraja, M. Michael Gromiha
    Briefings in Bioinformatics, (2021), 22 (4), bbaa319.
  8. Perspectives of polylactic acid from structure to applications
    K. Sreekumar, B. Bindhu K. Veluraja
    Polymers from Renewable Resources, (2021), 12 (1–2), 60 – 74.
  9. ProCaff: protein–carbohydrate complex binding affinity database
    N. R. Siva Shanmugam, J. Jino Blessy,M. Michael Gromiha K. Veluraja
    Bioinformatics, (2020), 36 (11), 3615 – 3617.
  10. Protein–carbohydrate complexes: Binding site analysis, prediction, binding affinity and molecular dynamics simulations
    N. R. S. Shanmugam, J. Jino Blessy, R. A. Jeyaram, B. Lalithamaheswari,M. Michael GromihaK. Veluraja
    Protein Interactions: Computational Methods, Analysis and Applications, (2020), 299 – 332.
  11. Design of fluorinated sialic acid analog inhibitor to H5 hemagglutinin of H5N1 influenza virus through molecular dynamics simulation study
    R. A. Jeyaram, C. Anu Radha, M. M. GromihaK. Veluraja
    Journal of Biomolecular Structure and Dynamics, (2020) 38 (12), 3504 – 3513.
  12. Investigation on the binding specificity of Agrocybe cylindracea galectin towards α(2,6)-linked sialyllactose by molecular modeling and molecular dynamics simulations
    P.Parasuraman,J.F.A.Selvin,M.M.Gromiha, K.Fukui and K. Veluraja
    Journal of Carbohydrate Chemistry, (2019) 38 (9), 566 – 585.
  13. Molecular dynamics simulation studies on influenza A virus H5N1 complexed with sialic acid and fluorinated sialic acid
    R. A. Jeyaram, T. R. K. Priyadarzini, C. Anu Radha, N. R. S. Shanmugam, C. Ramakrishnan, M. M. Gromiha and K. Veluraja
    Journal of Biomolecular Structure and Dynamics, (2019) 37, 4813 – 4824.
  14. Medicinal Implication of Syzygium Cumini nut on the growth of Brushite Crystals
    B. Bindhu andK. Veluraja
    Proc.Natl.Acad.Sci., India, Sect. A Phys.Sci. (2019) 89, 587 – 592.
  15. Three Dimensional Structures of Carbohydrates and Glycoinformatics: An Overview. In: Wadhwa G., Shanmughavel P., Singh A., Bellare J. (eds)
    J. F. A Selvin, A. Jasmine, T. H. T. Christlet,andK. Veluraja
    Current trends in Bioinformatics: An Insight, (2018) Springer, Singapore.
  16. Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure
    V. P. S. A. Saleel, D. ChitraR. D. Eithiraj,andK. Veluraja
    AIP Conference Proceedings, (2018) 1942, 090006.
  17. Comment on “Microwave dielectric properties of AWO4 (A = Ca, Ba, Sr) ceramics synthesized via high energy ball milling method” by Lin Cheng, Peng Liu, Shi-Xian Qu, Huai-Wu Zhang, J. Alloys Compd. 581 (2013) 553 – 557.
    S Balamurugan, TKS Fathima andK. Veluraja
    Journal of Alloys and Compounds, (2018) 735, 1227 – 1231.
  18. Identification and Analysis of Key Residues Involved in Folding and Binding of Protein-carbohydrate Complexes
    NRS Shanmugam, JFA Selvin,MM Gromiha,K. Veluraja
    Protein and peptide letters, (2018) 25(4), 379 – 389.
  19. Theoretical investigation on the binding specificity of fluorinated sialyldisaccharides Neu5Acα(2-3)Gal and Neu5Acα(2-3)Gal with influenza hemagglutinin H1 – A Molecular Dynamics study
    V. Murugan, P. Parasuraman, J. F. A Selvin, M. M Gromiha, K. Fukui andK. Veluraja
    Journal of Carbohydrate Chemistry, (2017), 36, 111 – 128.
  20. Physical and mechanical properties of jute fiber and jute fiber reinforced paper bag with tamarind seed gum as a binder – An eco–friendly material
    S. Arunavathi, R. D. Eithiraj andK. Veluraja
    AIP Conference Proceedings, (2017), 1832, 040026 .
  21. Genetic and Proteomic Sequence Analysis for the Theoritical Prediction of O – Glycosylation Sites in Proteins
    Jasmine A, andK. Veluraja
    Journal of Applied Bioinformatics & Computational Biology, (2017), 6(1).
  22. Physical properties of Plant fibers (Sisal, Coir) and its composite material with Tamarind seed Gum as Low – cost Housing Material
    A.V. Kiruthika and K. Veluraja
    Journal of Natural Fibers, (2017), 14, 801 – 813.
  23. Molybdenum disulfide nanoflakes through Li-AHA assisted exfoliation in aqueous medium
    Bindhu Krishna B, Sharu Bk, Gopika M S, Praseetha P.K and K. Veluraja
    Royal Society of Chemistry Advances, (2016) 6, 22026 – 22033.
  24. Geometry Optimization of Carbohydrate Binding Sites of Influenza: A Quantum Mechanical Approach
    Veeramani Murugan, Parasuraman Ponnusamy, Fermin Selvin and K. Veluraja
    Journal of Carbohydrate Chemistry, (2015), 34(7), 409 – 429.
  25. Studies on the effect of phyllanthus emblica extract on the growth of uninary type struvite crystals invitro
    B. Bindhu Krishna, A.S. Swetha and Kasinadar Veluraja
    Clinical Phytoscience, (2015), 1(3), 1 – 7.
  26. Theoretical investigation on the glycon – binding specificity of Agrocybe cylindracea galectin using molecular modeling and molecular dynamics simulation studies
    Parasuraman Ponnusamy, Veeramani Murugan, Fermin Selvin, Micheal Gromiha, kazuhiko Fukui and Kasinadar Veluraja
    Journal of Molecular Recognition, (2015), 28, 528 – 538.
  27. Simple and Efficient Way of Synthesizing NiO Nanoparticles by Combustion Followed by Ball Milling Method
    S. Balamurugan, A. J. Linda Philip, V. S. A. Kiruba and K.Veluraja
    Nanoscience and Nanotechnology Letters, (2015), 7(2), 89 – 93.
  28. Insights into the binding specificity of wild type and mutated wheat germ agglutinin towards Neu5Acα(2-3)Gal: A study by in silico mutations and molecular dynamics simulations.
    Parasuraman Ponnusamy, Veeramani Murugan, Fermin Selvin, Micheal Gromiha, kazuhiko Fukui and Kasinadar Veluraja
    Journal of Molecular Recognition, (2014), 27(8):482 – 92.
  29. Identification and Analysis of Binding Site Residues in Proteincarbohydrate Complexes using Energy Based Approach
    Micheal Gromiha,Kazuhiko Fukui and Kasinadar Veluraja
    Protein and Peptide Letters, (2013), 21(8), 799 – 807.
  30. Molecular Modelling and Molecular Dynamics Studies of GD1A, GD1B and their complexes with BoNT/B-Perspectives in interaction and specificity
    S. Venkateshwari and K.Veluraja
    Journal of Structural Biology, (2012), 180(3), 497 – 508.
  31. Theoretical investigation on the binding specificity of sialyldisaccharides with Hemagglutinins of Influenza A virus by MD simulations
    Thanu R. K. Priyadarzini, Jeyasigamani F. A. Selvin, M. Gromiha, Kazuhiko Fukui and Kasinadar Veluraja
    The Journal of Biological Chemistry, (2012), 287(41), 34547 – 34557.
  32. Sialyldisaccharide conformations: A molecular dynamics perspective
    Selvin JFA, Priyadarzini TRK and Veluraja K
    Journal of Computer Aided Molecular Design, (2012), 26, 375 – 385.
  33. Conformational analysis of GT1B ganglioside and its interaction with Botulinum Neuro toxin type B – A study by Molecular Modelling and Molecular Dynamics
    S. Venkateshwari and K.Veluraja
    Journal of Biomolecular Structure and Dynamics, (2012), 30, 255 – 268.
  34. Molecular Dynamics Simulations and Quantum Mechanical Calculations on α-D-N- acetylneuraminic acid
    T.R.K. Priyadarzini, B. Subashini, J. Fermin Angelo Selvin and K.Veluraja
    Carbohydrate Research, (2012), 351, 93 – 97.
  35. Preparation, Properties and Application of Tamarind Seed Gum Reinforced Banana Fibre composite Materials
    Amirthalingam V. Kiruthika, Thanu R. K. Priyadarzini and Kasinadar Veluraja
    Fibers and Polymers, (2012), 13, 51 – 56.
  36. Structural Investigation of Porcine Stomach Mucin by X-Ray Fiber Diffraction and Homology modeling
    K. N. Vennila, K. Umamakeshvari, A. Jasmine,D. Velmurugan and K. Veluraja
    Biochemical and Biophysical Research Communication, (2011), 404(4), 570 – 573.
  37. 3DSDSCAR: A Three Dimensional Structural Database for Sialic Acid containing Carbohydrates through Molecular Dynamics Simulation
    J Fermin Angelo Selvin, S Venkateshwari,TRK Priyadarzini and K. Veluraja
    Carbohydrate Research, 345, 2030 – 2037, (2010).
  38. Formalin and salinity stress induced cyst induction in Artemia parthenogenetica
    A. Benedictal, K. Veluraja, A. Palavesam, G. Immanuel
    Roumanian Biotechnological Letters, 14, 4370 – 4380, (2009).
  39. Molecular Dynamics Simulation Studies on Sialic acid and its Acetylated derivatives and their Interaction with Vibrio Cholera Neuraminidases
    T. R. K. Priyadarzini, J. Fermin Angelo Selvin and K. Veluraja
    IACSIT Spring Conference, (2009), 550 – 554.
  40. Experimental Studies on the Physico-Chemical Properties of Banana Fibres from Various Varieties
    A.V. Kiruthika and K. Veluraja
    Fibers and Polymers, (2009), 10, 193 – 199.
  41. Dynamics of sialyllewisa in aqueous solution and Prediction of the structure of sialyllewisa – SelectinE complex
    A. N. Seethalakshmi and K. Veluraja
    Journal of Theoretical Biology, (2008), 252, 15 – 23.
  42. Conformations of higher gangliosides and their binding with cholera toxin – Investigation by Molecular modelling, molecular mechanics and molecular dynamics.
    D. Jeya Sundara Sharmila and K. Veluraja
    Journal of Biomolecular Structure and Dynamics, (2006), 24, 641 – 656.
  43. Conformational dynamics of sialyllewisx in aqueous solution and its interaction with SelectinE – A study by Molecular Dynamics.
    C. J. Margulis and K. Veluraja
    Journal of Biomolecular Structure and Dynamics (2005), 23, 101 – 111.
  44. Disialogangliosides and their interaction with cholera toxin – Investigation by molecular modelling, molecular mechanics and molecular dynamics.
    D. J. S. Sharmila and K. Veluraja
    Journal of Biomolecular Structure and Dynamics (2004b) 22, 299 – 313.
  45. Monosialogangliosides and their interaction with cholera toxin – Investigation by molecular modelling and molecular mechanics.
    D. J. S. Sharmila and K. Veluraja
    Journal of Biomolecular Structure and Dynamics (2004a) 21, 591 – 613.
  46. Conformations of terminal sialyloligosaccharide fragments - A molecular dynamics study
    M. Xavier Suresh and K. Veluraja
    Journal of Theoretical Biology (2003) 222, 389 – 402.
  47. Atomic Resolution (0.98A) Structure of Eosinophil Derived Neurotoxiny
    G.J. Swaminathan, D.E. Holloway,K.R. Acharya and K. Veluraja
    Biochemistry (2002) 41, 3341 – 3352.
  48. Molecular modeling of sialyloligosaccharides into the active site of Influenza virus N9 neuraminidasey
    M. Xavier Suresh, T. Hema Thanka Christlet,Z.A. Rafi and K. Veluraja
    Journal of Biomolecular Structure and Dynamics (2001) 19, 33 – 45.
  49. A database analysis of O-glycosylation sites in proteins
    T. Hema Thanka Christlet and K. Veluraja
    Biophysical Journal (2001) 80, 952 – 960.
  50. An analysis of the Complex Carbohydrate Structure Database
    T. Hema Thanka Christlet, M. Biswa and K. Veluraja
    Trends in Carbohydrate Chemistry (2000) 6, 45 – 57.
  51. Molecular modeling of disaccharide fragments into the active site of Vibrio cholerae neuraminidase.
    M. Xavier Suresh and K. Veluraja
    Trends in Carbohydrate Chemistry (2000) 6, 31 – 44.
  52. Generation of deviation parameters for amino acid singlets, doublets and triplets from Three Dimensional structures of proteins and its implications in secondary structure prediction from Amino acid sequences: A database analysis
    S. A. Mugilan and K. Veluraja
    Journal of Biosciences (2000) 25, 81 – 91.
  53. A database analysis of glycosylation sites in proteins
    T. Hema Thanka Christlet and K. Veluraja
    Journal of Biosciences (1999) 24/S1, 170.
  54. Molecular modelling of disaccharide fragments of sialyloligosaccharides into the active Site of influenza A subtype N9 neuraminidase enzyme
    T. Hema Thanka Christlet,M. Xavier Suresh and K. Veluraja
    Journal of Biosciences (1999) 24/S1, 144
  55. A database analysis of potential glycosylating Asn-X-Ser/ Thr consensus sequences
    T. Hema Thanka Christlet,M. Biswa and K. Veluraja
    Acta Cryst. (1999) D55, 1414 – 1420
  56. Refined crystal structures of native human angiogenin and two active site variants: implications For the unique functional properties of an enzyme involved in neovascularisation during tumour Growth.
    Demetres D. Leonidas, Robert Shapiro, Simon C. Allen, Gowtham V. Subbarao,K. Ravi Acharya and K. Veluraja
    Journal of Molecular Biology (1999) 285, 1209 – 1233.
  57. Preparation of Gum from Tamarind seed - and its application in the preparation of composite material with sisal fibre.
    S. Ayyalnarayanasubburaj ,A. J. Paulraj and K. Veluraja
    Carbohydrate Polymers (1997) 34, 377 – 379
  58. Amino acid doublets and triplets in protein sequences - A database analysis.
    S. A. Mugilan and K. Veluraja
    Current Science (1997) 72, 572 – 577
  59. Molecular modelling of N-terminal region of human cardiac myosin light chain2 induced during cardiac hypertrophy
    K, Kannan, G. Jegadeesh Babu,C. Rajamanickam and K. Veluraja
    Current Science (1995) 68, 819 – 825.
  60. Structural and Morphological investigations on Nylon8 chain folded lamellar crystals
    E.D.T. Atkins, M. Hill and K. Veluraja
    Polymer (1995) 36, 35 – 42.
  61. Homorepeats of aminoacids in proteins - A data base search
    S. Priyadarshini and K. Veluraja
    Current Science (1993) 65, 633 – 636.
  62. Glucose analogue inhibitors of glycogen phosphorylase: The design of potential drugs for Diabetes
    L. Martin, K. Ross, L. N. Johnson, G.W.J. Fleet, N.G.A.Ramsden, I. Bruce, M. G. Orchard, N. G. Oikonomako, A.C. Papageorgiou, D. D. Leonidas and H. and K. Veluraja
    S. Tsitoura Biochemistry (1991) 30, 10101 – 10116.
  63. Electron microscopic study of guluronate - rich alginate
    E. D. T. Atkins and K. Veluraja
    Carbohydrate Research (1989) 187, 313 – 316.
  64. Selective area electron diffraction from the galactomannan of Guar gum.
    E. D. T. Atkins and K. Veluraja
    Carbohydrate Research (1988) 183, 131 – 134.
  65. Helical structure of B (1-3) xylan and the water mediated hydrogen bonding schemes
    E. D. T. Atkins and K. Veluraja
    Carbohydrate Polymers (1987) 7, 133 – 141.
  66. Studies on the conformations of sialyloligosaccharides and the implications on the Binding Specificity of neuraminidase enzymes
    V. S. R. Rao and K. Veluraja
    Journal of Biosciences (1984) 6, 625 – 634.
  67. Theoretical studies on the conformation of higher gangliosides
    E. D. T. Atkins and K. Veluraja
    Carbohydrate Polymers (1984) 4, 357 – 375.
  68. Theoretical studies on the conformation of monosialogangliosides and disialoganglioside
    E. D. T. Atkins and K. Veluraja
    Carbohydrate Polymers (1983) 3, 175 – 192.
  69. Theoretical studies on the conformation of B-D-N-acetyl neuraminic acid (Sialicacid)e
    E. D. T. Atkins and K. Veluraja
    Biochemica et Biophysica Acta (1980) 630, 442 – 446.