Porasso Rodolfo D, López Cascales J J
Universidad Politécnica de Cartagena, Grupo de Bioinformática y Macromoléculas (BioMac) Aulario II, Campus de Alfonso XIII, 30203 Cartagena, Murcia, Spain.
Colloids Surf B Biointerfaces. 2009 Oct 1;73(1):42-50. doi: 10.1016/j.colsurfb.2009.04.028. Epub 2009 May 9.
A molecular dynamics simulation study of the steady and dynamic properties of an asymmetric phospholipid bilayer was carried out in the presence of sodium or calcium ions. The asymmetric lipid bilayer was seen to resemble a cellular membrane of an eukaryotic cell, which was modeled by dipalmitoylphosphatidylcholine (DPPC) and dipalmitoylphosphatidylserine (DPPS), placing the DPPS in one of the two leaflets of the lipid bilayer. From a numerical analysis of the simulated trajectories, information was obtained with atomic resolution for both membrane leaflet concerning the effect of bilayer asymmetry on different properties of the lipid/water interface, such as the translational diffusion coefficient and rotational relaxation time of the water molecules, lipid hydration, and residence time of water around different lipid atoms. In addition, information related to lipid conformation, and lipid-lipid interactions was also analyzed.
在存在钠离子或钙离子的情况下，对不对称磷脂双层的稳态和动态特性进行了分子动力学模拟研究。观察到不对称脂质双层类似于真核细胞的细胞膜，其由二棕榈酰磷脂酰胆碱（DPPC）和二棕榈酰磷脂酰丝氨酸（DPPS）建模，将DPPS置于脂质双层的两个小叶之一中。通过对模拟轨迹的数值分析，以原子分辨率获得了关于两个膜小叶的信息，这些信息涉及双层不对称性对脂质/水界面不同性质的影响，例如水分子的平移扩散系数和旋转弛豫时间、脂质水合作用以及水在不同脂质原子周围的停留时间。此外，还分析了与脂质构象和脂质-脂质相互作用相关的信息。
