膜厚度对计算机模拟中磷酸化酶抑制蛋白构象采样的影响。
Effect of membrane thickness on conformational sampling of phospholamban from computer simulations.
机构信息
Department of Chemistry, Michigan State University, East Lansing, USA.
出版信息
Biophys J. 2010 Mar 3;98(5):805-14. doi: 10.1016/j.bpj.2009.11.015.
Abstract
The conformational sampling of monomeric, membrane-bound phospholamban is described from computer simulations. Phospholamban (PLB) plays a key role as a regulator of sarcoplasmic reticulum calcium ATPase. An implicit membrane model is used in conjunction with replica exchange molecular dynamics simulations to reach mus-ms timescales. The implicit membrane model was also used to study the effect of different membrane thicknesses by scaling the low-dielectric region. The conformational sampling with the membrane model mimicking dipalmitoylphosphatidylcholine bilayers is in good agreement overall with experimental measurements, but consists of a wide variety of different conformations including structures not described previously. The conformational ensemble shifts significantly in the presence of thinner or thicker membranes. This has implications for the structure and dynamics of PLB in physiological membranes and offers what we believe to be a new interpretation of previous experimental measurements of PLB in detergents and microsomal membrane.
摘要
从计算机模拟中描述了单体、膜结合型磷酸化酶的构象采样。磷酸化酶（PLB）作为肌浆网钙 ATP 酶的调节剂起着关键作用。使用隐式膜模型与复制交换分子动力学模拟相结合，达到微秒时间尺度。隐式膜模型还用于通过缩放低介电区来研究不同膜厚度的影响。用模拟二棕榈酰磷脂酰胆碱双层的膜模型进行的构象采样总体上与实验测量结果非常吻合，但包含了各种各样的不同构象，包括以前未描述过的结构。在较薄或较厚的膜存在下，构象集显著移动。这对 PLB 在生理膜中的结构和动力学有影响，并为我们认为是对以前在去污剂和微粒体膜中测量 PLB 的实验结果的新解释。
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