Nicolas J P
Department of Chemical Engineering, University of Amsterdam, Amsterdam, The Netherlands.
Biophys J. 2003 Sep;85(3):1377-91. doi: 10.1016/S0006-3495(03)74571-8.
The dynamics of surfactin, a lipopeptide surfactant from Bacillus subtilis, has been studied by molecular dynamics at different interfacial concentrations in a water-hexane medium reproducing a hydrophilic/hydrophobic biphasic system. The shapes and orientations of surfactin molecules, as hydrogen bonds and Ramachandran angles, have been recorded to investigate the environment effect on the molecular structure. We demonstrate that the peptidic backbone can exhibit a large flexibility and that conformational motions and structural fluctuations depend strongly on the interfacial concentration. Moreover, we have measured the surface activity of this biosurfactant by computing the interfacial tension and lateral and rotational diffusion coefficients.
已通过分子动力学在水 - 己烷介质中不同界面浓度下对枯草芽孢杆菌的脂肽表面活性剂表面活性素的动力学进行了研究，该介质模拟了亲水/疏水双相系统。记录了表面活性素分子的形状和取向，以及氢键和拉氏角，以研究环境对分子结构的影响。我们证明肽主链可表现出较大的灵活性，并且构象运动和结构波动强烈依赖于界面浓度。此外，我们通过计算界面张力、横向和旋转扩散系数来测量这种生物表面活性剂的表面活性。
