Faculty Publications

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Publications by NITK Faculty

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Author: search.filters.author.Bhat, D.K.Subject: search.filters.subject.Intermolecular interactions

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    Physico-chemical, acoustic and excess properties of glycylglycine-MnCl2 in aqueous ethanol mixtures at different temperatures
    (2010) Santosh, M.S.; Bhatt, A.S.; Bhat, D.K.
    Volumetric, acoustic, refractometric, excess and deviation properties of glycylglycine-MnCl2 in aqueous ethanol mixtures have been reported at T = (288.15 to 318.15) K. Redlich-Kister equation was used to fit the derivate properties. The experimental data of the constituent binaries were analyzed to discuss the nature and strengths of intermolecular interactions. The interdependence of Lf and u has been evolved from Eyring and Kincaid model. The variations in specific acoustic impedance revealed that hydrogen bonding was predominant in the studied binary mixtures. Solvation number indicated structure-breaking tendency of the solute and weakening of local solvent structure. © 2010 Elsevier B.V. All rights reserved.
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    Molecular dynamics investigation of dipeptide - Transition metal salts in aqueous solutions
    (American Chemical Society service@acs.org, 2010) Santosh, M.S.; Lyubartsev, A.; Mirzoev, A.; Bhat, D.K.
    Molecular dynamics (MD) simulations of glycylglycine dipeptide with transition metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) in aqueous solutions have been carried out to get an insight into the solvation structure, intermolecular interactions, and salt effects in these systems. The solvation structure and hydrogen bonding were described in terms of radial distribution function (RDF) and spatial distribution function (SDF). The dynamical properties of the solvation structure were also analyzed in terms of diffusion and residence times. The simulation results show the presence of a well-defined first hydration shell around the dipeptide, with water molecules forming hydrogen bonds to the polar groups of the dipeptide. This shell is, however, affected by the strong electric field of divalent metal ions, which at higher ion concentrations lead to the shift in the dipeptide-water RDFs. Higher salt concentrations lead also to increased residence times and slower diffusion rates. In general, smaller ions (Cu2+, Zn2+) demonstrate stronger binding to dipeptide than the larger ones (Fe2+, Mn 2+). Simulations do not show any stronger association of peptide molecules indicating their dissolution in water. The above results may be of potential interest to future researchers on these molecular interactions. © 2010 American Chemical Society.