Partitioning of small alcohols into dimyristoyl phosphatidylcholine (DMPC) memberanes: volumetric properties

Article Abstract:

Volume changes associated with the partitioning of light different alcohols and acetone into unilamellar vesicles of dimyristoyl phosphatidylcholine in the fluid state was investigated by newly designed, automated, titration densitometric equipment. The modes of interactions that underline the partitioning of small molecules into membranes are of central importance for the elucidation of a number of biological and pharmacological mechanisms.

Choline, Alcohols, Atomic properties

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Structure determination of trialanine in water using polarization sensitive two-dimensional vibrational spectroscopy

Article Abstract:

The central backbone structure of trialanine in aqueous solution is investigated using polarization sensitive two-dimensional vibrational spectroscopy on the amide I mode. Two-dimensional vibrational spectroscopy is used to study peptides with known structure, for which good agreement between observed and calculated two-dimensional spectra was found.

Usage, Water, Vibrational spectra, Structure

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Methyl motional parameters in crystalline L-alanine: molecular dynamics simulation and NMR

Article Abstract:

The correlation time for side-chain methyl reorientation incrystalline L-alanine is calculated from molecular dynamics simulations and compared with NMR measurements. A torsional parameter in the CHARMM22 force field is reduced on the basis of ab initio calculations for use in the simulations.

Nuclear magnetic resonance, Chemical properties, Methyl groups, Methyl group

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