A5014781580- Thermodynamic properties of mixtures
- Photochemistry and Electron Transfer Studies
- Pesticide and Herbicide Environmental Studies
- Glycosylation and Glycoproteins Research
- Weed Control and Herbicide Applications
- Carbohydrate Chemistry and Synthesis
- Lignin and Wood Chemistry
- Advanced Cellulose Research Studies
- Free Radicals and Antioxidants
- Spectroscopy and Quantum Chemical Studies
- Chemical Thermodynamics and Molecular Structure
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Polysaccharides and Plant Cell Walls
- Enzyme Structure and Function
- Fluorine in Organic Chemistry
- Material Properties and Processing
- Advanced Battery Materials and Technologies
- Ionic liquids properties and applications
- Chemical and Physical Properties in Aqueous Solutions
- Conducting polymers and applications
- Crystallography and molecular interactions
- Biofuel production and bioconversion
- Plant Gene Expression Analysis
- Nonlinear Optical Materials Research
University of Madras
2021-2025
International Advanced Research Centre for Powder Metallurgy and New Materials
2022
Vellore Institute of Technology University
2012-2014
Pennsylvania State University
2010-2013
Centre de Recherches sur les Macromolécules Végétales
2008
Université Grenoble Alpes
2008
Centre National de la Recherche Scientifique
2008
Bharathidasan University
2002-2005
All-atom molecular dynamics simulations with explicit water solvent were used to investigate the microstructure and conformational of cellulose Iβ microfibrils as a function microfibril length cross-sectional size shape. Cellulose quickly develop right-handed twist, which then remains stable over entire 10 ns simulation time. The helical angle is independent inversely proportional its area, in accord expectations continuum theory for an intrinsic chiral twist that opposed by torsional shear....
Coniferyl alcohol is a monomeric building block of lignin, the second most abundant biopolymer. During lignification, monomer forms variety linkages through free radical additions. A large NMR database has been constructed that reports 1H and 13C chemical shifts for thousands lignin oligomers. Herein, Boltzmann averaged GIAO calculations were performed on coniferyl four its dimers, β-O-4, β-β, β-5, 5-5, to compare calculated with experiment. Six B3LYP/6-311++G(d,p) energy-minimized...
Periodic planewave and molecular cluster density functional theory (DFT) calculations were performed on Iα Iβ cellulose in four different conformations each. The results are consistent with the previous interpretation of experimental X-ray neutron diffraction data that both dominantly found tg conformation hydroxymethyl group a H-bonding termed "Network A". Structural energetic periodic DFT dispersion corrections (DFT-D2) observation suggesting this methodology is accurate to within few...
Cellulose nanowhiskers (CNWs) were used in conjunction with phage display technology to identify polypeptides which bind the crystalline region of cellulose. A consensus peptide WHWTYYW was identified efficiently CNWs. The binding affinities specific particles assessed using biopanning assays and enzyme-linked immunosorbent assay (ELISA). synthesized isothermal titration calorimetry (ITC) analysis showed that exhibited a constant ∼10(5) M(-1) toward In order understand how affinity this...
Isoniazid Schiff base complexes synthesized by the molecular hybridization strategy revealed enhanced anti-tubercular (100% killing of M. tb strain) and antioxidant activities.
The biological addition of oligosaccharide structures to asparagine residues N-glycoproteins influences the properties and bioactivities these macromolecules. linkage region constituents, 2-acetamino-2-deoxy-β-d-glucopyranose monosaccharide (GlcNAc) l-asparagine amino acid (Asn), are conserved in all eukaryotes. In order gain information about structure dynamics glycosylated proteins, two chloroacetamido sugars, GlcβNAcNHCOCH2Cl ManβNHCOCH2Cl, have been synthesized, their crystal solved....
Five potential reaction mechanisms, each leading to the formation of an α-O-4-linked coniferyl alcohol dimer, and one scheme a recently proposed free-radical trimer were assessed using density functional theory (DFT) calculations. These mechanisms evaluated both calculated Gibbs free energies, predict spontaneity constituent reactions, electron-density mapped Fukui function, determine most reactive sites intermediate species. The results indicate that in six is thermodynamically favorable...
Conformational analysis of N-methyl-glyphosate has been carried out using an ab initio molecular orbital (MO) method at the HF/3-21G* levels theory and results are compared with a previously studied compound, namely glyphosate. The potential energy surface molecule obtained by varying central torsion angles (Φ, ψ) was investigated in detail. Fourteen conformers 5 kcal mol−1 cut-off have selected from for geometry optimization to locate true minimum on conformational space. found be (—62°,...