《Cell》杂志发表的EGFR文章--纯计算模拟
在大多数人认为，做分子模拟的就发个影响因子（IF） 3-5而已，比如 J Chem Inf Model 或者 PLOS Computational Biology等.但是，如果你的模拟非常成功，也是很有希望在CNS (CELL, Nature and Science)上发表的！
David E. Shaw 领导的研究小组就在2013年Cell杂志上发表一篇纯计算的文章。 这对我们计算模拟的人员是一个很大的鼓励！
最近Cell上连续发表两篇有关EGFR作用机制文章。一篇是纯计算模拟，一篇则是在这篇计算模拟指导下的实验验证文章。
1、Architecture and Membrane Interactions of the EGF Receptor纯计算模拟
方法：分子动力学
SummaryDimerization-driven activation of the intracellular kinase domains of the epidermal growth factor receptor (EGFR) upon extracellular ligand binding is crucial to cellular pathways regulating proliferation, migration, and differentiation. Inactive EGFR can exist as both monomers and dimers, suggesting that the mechanism regulating EGFR activity may be subtle. The membrane itself may play a role but creates substantial difficulties for structural studies. Our molecular dynamics simulations of membrane-embedded EGFR suggest that, in ligand-bound dimers, the extracellular domains assume conformations favoring dimerization of the transmembrane helices near their N termini, dimerization of the juxtamembrane segments, and formation of asymmetric (active) kinase dimers. In ligand-free dimers, by holding apart the N termini of the transmembrane helices, the extracellular domains instead favor C-terminal dimerization of the transmembrane helices, juxtamembrane segment dissociation and membrane burial, and formation of symmetric (inactive) kinase dimers. Electrostatic interactions of EGFR’s intracellular module with the membrane are critical in maintaining this coupling.
2、Conformational Coupling across the Plasma Membrane in Activation of the EGF Receptor
第一篇的通讯作者，也是第二篇的作者： David E. Shaw 也是Desmond（Schordinger 软件包里动力学模块）的作者之一。
作者实验室http://www.deshawresearch.com/chiefscientist.html
David E. Shaw serves as Chief Scientist of D. E. Shaw Research and as a Senior Research Fellow at the Center for Computational Biology and Bioinformatics at Columbia University. He received his Ph.D. from Stanford University in 1980, served on the faculty of the Computer Science Department at Columbia until 1986, and founded the D. E. Shaw group in 1988. Since 2001, Dr. Shaw has devoted his time to hands-on research in the field of computational biochemistry. Although he leads the lab’s research efforts in his role as Chief Scientist, his focus is largely technical, with limited involvement in operational and administrative management.
Dr. Shaw was appointed to the President's Council of Advisors on Science and Technology by President Clinton in 1994, and again by President Obama in 2009. He is a member of the National Academy of Engineering, and is a fellow of the American Academy of Arts and Sciences and of the American Association for the Advancement of Science.
研究下他们的图片，挺漂亮的 呵呵 这个是必须的！ 艺术 Arts！ 精彩！ Down 下来学习下谢谢 灰太狼 这严重是对计算的人的严重打击。D Shaw 守着一台top100的hpc才能出这些文章。别人不用想了。 新手。。学习下~~
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