【摘 要】
:
The β2 adrenergic receptor (β2AR) constitutes the largest class of both human membrane proteins and drug targets, it relies on its ability to adopt multiple conformations, the conformational change fr
【机 构】
:
Department of Chemistry, University of sichuan, 29 Jiuyanqiao Wangjiang Road, Chengdu, 610064
【出 处】
:
第十二届全国计算(机)化学学术会议
论文部分内容阅读
The β2 adrenergic receptor (β2AR) constitutes the largest class of both human membrane proteins and drug targets, it relies on its ability to adopt multiple conformations, the conformational change from an inactive state to an active state (or in verse) enables the receptor to transmit a signal from the extracellular ligand-binding site to an intracellular G protein, thereby initiating diverse intracellular signaling processes.The study of the active and inactive states transition of B2AR can represent new functionally relevant models in the development of novel β2AR ligands.Thereby, we, in the work, use target molecular dynamics (MD) simulation to study the activation transition pathway of β2AR.
其他文献
目的 探讨肠杆菌(Enterobacter sp.CN1)木糖产氢代谢中的甲酸盐途径以及研究相关产氢基因提高产氢量.方法 以木糖高效产氢菌Enterobacter.sp CN1为研究对象,通过其甲酸代谢产氢、甲酸对木糖产氢的影响;以及甲酸盐代谢途径中甲酸氢裂解酶激活子基因(fhlA)和NiFe-氢酶基因(hycE, hycG)的克隆、表达以及重组菌株的产氢分析.结果 甲酸为唯一碳源进行发酵产氢,甲
在农作物秸秆等农业废弃物厌氧发酵工艺中,秸秆的水解酸化是限速步骤,主要因秸秆中含有大量难以降解的木质纤维素.如何将木质纤维素快速高效水解酸化,转化成可以被产甲烷菌有效利用的成分是秸秆高效厌氧发酵的关键.围绕秸秆水解酸化技术,前人做了大量工作,但是在同一条件下探讨碱处理,畜禽粪便共酸化及复合菌系生物处理技术的水解酸化规律及对厌氧发酵效率的影响还未见报道.本研究利用NaOH溶液(1%)、牛粪液(TS=
复杂体系的化学成分建模过程中,变量间的多重共线性是常见的问题,为了消除共线性对回归模型的影响,常常使用偏最小二乘法。虽然PLS模型的交叉验证结果理想,但是外部验证结果却变差,PLS用于变量数比样本数要多的复杂体系建模时,将出现过拟合的现象[1,2]。共线性的问题导致一些变量对因变量的贡献很小,而且在模型的建立的过程中,过多的自变量,导致模型变得复杂,自预报的准确性,即交叉验证的有效性并不能完全代表
Signaling through the Rho family of small GTPases has been intensely investigated for its crucial roles in a wide variety of human diseases.1 Although RhoA and Racl signaling pathways are frequently e
Breast cancer is the most frequently occurring cancer and the second leading cause of cancer deaths among women which is after lung cancer.1 The experimental results have shown that the estrogen recep
Non-structural protein 1, a highly conserved influenza virus protein, has been demonstrated previously to be a potential target for antiviral development.Several benzamide derivatives have been identi
多吡啶钌配合物具有独特的DNA键合能力、良好的电化学、光化学性能和丰富的谱学性质,在DNA结构探针、DNA断裂试剂及抗肿瘤药物等方面都有着广泛的应用,目前已成为人们关注的热点。虽然目前钌多吡啶类抗肿瘤配合物的作用机理还不十分清楚,但有研究表明,配合物与DNA的结合并致其损伤是其抗肿瘤活性的重要原因之一。因而对该类配合物的插入配体进行设计和修饰并研究其与DNA的键合及裂解规律,成为生物无机化学研究的
疏水蛋白是一种性质独特的表面活性蛋白,其表面上存在着一块约占总表面积19%的疏水区域。实验表明,疏水蛋白吸附在疏水表面上能够改变疏水表面固有的润湿性,提高疏水表面的生物兼容性,在生物传感及药物输送等领域具有重要的潜在应用价值。然而,关于疏水蛋白在疏水表面上的吸附机制和微观细节尚不清楚。本文采用分子动力学模拟和自由能计算方法从原子水平上探究了疏水蛋白HFBI在单壁碳纳米管和聚二甲基硅氧烷两种疏水表面
The rapid emergence of cross-resistance to the integrase strand transfer inhibitors (INSTIs) has become a serious problem in the therapy of human immunodeficiency virus type 1 (HIV-1) infection.Unders
Polypeptide drugs cause increasing attention due to their application in clinical treatment.On the one hand, many linear peptides have good stability and biological activity in vitro, they degradate r