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A molecular dynamics simulation study of osmolyte effects on solution conformations of [Met]-enkephalin

Classical molecular dynamics simulations have been carried out to observe the conformational characteristics of [Met]-enkephalin in aqueous solution of osmolytes, urea and taurine, of varying compositions. Stability, frequency and mechanism of formation of beta turns are found to depend on the concentration and type of osmolyte used. Aromaticaromatic interactions are sustained longer in concentrated taurine solutions.Decay of correlations of end-to-end vectors and inter-phenyl vectors are faster in 1m urea solutions while these correlations are sustained for longer times in aqueous taurine environment. From spatial density distribution functions, it is seen that such behaviour may be attributed to varying solvation shell behaviour around [Met]-enkephalin in presence of osmolytes. Such mixed solvent environments can be explored through computational methods to study bio-active conformations of flexible peptides in detail.