Structure and vibrational spectra of the zwitterion L-alanine in the presence of explicit water molecules: a density functional analysis

Article Abstract:

A study was conducted to analyze the structure and vibrational spectra of the zwitterion L-alanine during the presence of explicit water molecules. A number of conformers were predicted for the amino acid regarding the free rotation of various dihedral angles in nonionized species. Experimental results indicated that the introduction of water molecules had significantly affected the computed structural preference of the solute and promoted different optimized conformations for the molecule.

Water, Molecules

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Structure of the alanine dipeptide in condensed phases determined by (super 13) C NMR

Article Abstract:

The solution-state and solid-state of (super 13) C NMR data for the alanine dipeptide in the polycrystalline, lyophilized, and solvated states is reported. The results of (super 13) C chemical shifts measurements of individual carbonyl carbons between the solvated and lyophilized states for the alanine dipeptide dissolved in H2O and CHCl3 suggest preferential solvation at different carbonyl carbons and also suggests an alteration in secondary structure on removal of water.

Solvation, Carbonyl compounds

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Effects of microsolvation on the structures and reactions of neutral and zwitterion alanine: Computational study

Article Abstract:

Calculations are presented for the bare alanine, neutral alanine-(H2O)(sub n), and alanine zwitterion (AlaZW)-(H2O)(sub n), (n = 1 and 2) clusters. The results clearly show the solvent molecules interacting with the functional group(s) in the solute may profoundly affect the structures, the thermodynamic properties, and the reactivity of alanine both in the gas phase clusters and in aqueous solution phase.

Chemistry, Physical and theoretical, Physical chemistry, Aqueous solution reactions, Chemical properties

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