Faculty Publications
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Item 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.Item Molecular interactions between glycylglycine and Mn(COOCH3) 2 in aqueous and aqueous ethanol mixtures(2011) Santosh, M.S.; Bhat, D.K.; Bhatt, A.S.This paper reports the variations of different physical and thermodynamic properties of a mixture of dipeptide-metal salt in aqueous solutions as well as in aqueous ethanol mixtures. Specifically, the apparent molar volumes and apparent molar compressibilities of glycylglycine and Mn(COOCH3) 2 have been determined at T = (288.15 to 318.15) K, and the resulting data have been used to estimate the limiting volume (?0 V) and compressibility (?0K). Their concentration variations are examined to study the effect due to solute-solute and solvent-solvent interactions. The resulting data have been used to interpret the volume and compressibility contributions of the components in terms of H-bonding and dipole-dipole interactions. It was found that these interactions in aqueous solutions were measurably distinct in some cases from those in alcohols. An unusual behavior in the refractive index values indicates a measure of the relative extent of the polar domains. © 2009 American Chemical Society.