Approaches to ab initio ab initio molecular replacement of α‐helical transmembrane proteins

Thomas Jens M. H.; Simkovic Felix; Keegan RonanMayans OlgaZhang ChengxinZhang YangRigden Daniel J.

首页> 外文期刊>Acta crystallographica. Section D, Structural biology. >Approaches to ab initio ab initio molecular replacement of α‐helical transmembrane proteins

【24h】

Approaches to ab initio ab initio molecular replacement of α‐helical transmembrane proteins

机译：从头开始从头计算分子的方法更换α螺旋跨膜蛋白

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

α‐Helical transmembrane proteins are a ubiquitous and important class of proteins, but present difficulties for crystallographic structure solution. Here, the effectiveness of the AMPLE molecular replacement pipeline in solving α‐helical transmembrane‐protein structures is assessed using a small library of eight ideal helices, as well as search models derived from ab initio models generated both with and without evolutionary contact information. The ideal helices prove to be surprisingly effective at solving higher resolution structures, but ab initio ‐derived search models are able to solve structures that could not be solved with the ideal helices. The addition of evolutionary contact information results in a marked improvement in the modelling and makes additional solutions possible.

机译：α螺旋跨膜蛋白是无处不在的和蛋白质的重要类,但现在困难的晶体结构解决方案。分子置换管道在解决地理α螺旋跨膜蛋白结构评估使用小型图书馆的八个理想螺旋,以及来自ab搜索模型在卷首模型生成都有或没有进化的联系信息。螺旋被证明是令人惊讶的有效的解决高分辨率结构,但ab在卷首派生搜索模型能够解决结构不能解决的理想的螺旋线。联系信息导致显著改善的造型,使额外的可能的解决方案。

著录项

来源
《Acta crystallographica. Section D, Structural biology.》 |2017年第12期|985-996|共12页
作者
Thomas Jens M. H.; Simkovic Felix; Keegan RonanMayans OlgaZhang ChengxinZhang YangRigden Daniel J.;
展开▼
作者单位

Department of Computational Medicine and Bioinformatics, Department of Biological Chemistry;

Fachbereich Biologie, Universit?t Konstanz, D-78457Konstanz, Germany;

Research Complex at Harwell, STFC Rutherford Appleton Laboratory, DidcotOX11 0FA, EnglandInstitute of Integrative Biology, University of Liverpool, LiverpoolL69 7ZB, England;

展开▼
收录信息
原文格式 PDF
正文语种英语
中图分类
关键词
Integral Membrane Proteins; Contact Information; Ab initio methodsIdealab initio calculationsHelixSurgical Replantation;

机译：完整的膜蛋白,联系信息;Ab在卷首methodsIdealab在开头calculationsHelixSurgical再植;

相似文献

外文文献
中文文献
专利

1. Local structure of Co55Ta10B35 amorphous alloy investigated by ab-initio molecular dynamics [J] . WANG Hui, HU Tao, ZHANG Tao 中国科学:物理学力学天文学（英文版） . 2013,第005期
2. Comparative and statistical analysis of nAChR sequences： An ab initio approach to the origin of molecular discrimination [J] . WANG YanLi, LI Zhong, QIAN XuHong 中国科学通报：英文版 . 2012,第005期
3. Ab Initio Molecular Dynamics Simulation Diffusion Mechanism of .OH Radical in Liquid Water [J] . Yang Wei, Ma Qiufeng, Li Wenjian, 近代物理研究所和兰州重离子加速器实验室年报：英文版 . 2004,第001期
4. Disentangling the IR spectra of 2,3,3,3-tetrafluoropropene using an ab initio description of vibrational polyads by means of canonical Van Vleck perturbation theory [J] . Charmet Andrea Pietropolli, Bizzocchi Luca, Giuliano Barbara Michela, Journal of Quantitative Spectroscopy & Radiative Transfer . 2019,第期

机译：使用AB Initio通过Canonical Van Vleck扰动理论使用AB Initio描述振动多达的AB初始描述来解开2,3,3,3-四氟丙烯的IR光谱
5. Constraints on the thermal evolution of Earth's core from ab initio calculated transport properties of FeNi liquids [J] . Li Wei-Jie, Li Zi, He Xian-Tu, Earth and Planetary Science Letters: A Letter Journal Devoted to the Development in Time of the Earth and Planetary System . 2021,第1期

机译：从AB Initio计算Feni液体的AB Initio Core的热演变的限制
6. Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code [J] . Collinge Greg, Groden Kyle, Stampfl Catherine, The journal of physical chemistry, C. Nanomaterials and interfaces . 2020,第5期

机译：在AB Initio数据中参数化的多组分晶格气体模型集群扩展的配方：AB Initio介绍介绍均线增强晶格气建模代码
7. Emergent clustering phenomena in the framework of the ab initio symmetry-adapted no-core shell model [C] . K. D. Launey, A. Mercenne, G. H. Sargsyan, International Workshop on "State of the Art in Nuclear Cluster Physics" . 2018

机译：AB Initio对称性无核壳模型AB Initio对称的框架中的紧急聚类现象
8. Atomic Characteristics and High-Order Harmonic Spectra: Extension of Ab-Initio Numerical Calculations to Larger Systems [D] . Reiff, Ran Brynn. 2021

机译：原子特性和高阶谐波谱：扩展AB-Initio数值计算到更大的系统
9. Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite [O] . Prasanth B. Ganta, Oliver Kühn, Ashour A. Ahmed 2021

机译：AB Initio分子动力学模拟有机磷酸盐和粘合物之间的相互作用
10. Structural Prediction of GADV-Proteins Using Threading and Ab initio Modeling for Investigations of the Origin of Life [O] . Akifumi Oda, Shuichi Fukuyoshi, Ryoichi Nakagaki 2013

机译：使用螺纹和AB Initio建模的GADV -Proteins的结构预测，用于研究生命起源
11. CASSCF (Complete Active Space Self Consistent Field) - Wave Packet AB initio Prediction of Electronic and Vibrational Spectra: Application to the (A(to the Second Power Pi) reversible reaction X (to the Second Power Sigma (+))) Ab [R] . Reimers, J. R., Wilson, K. R., Heller, E. J., 1985

机译：CassCF（完全活动空间自洽场） - 电子和振动光谱的波包aB initio预测：应用于（a（到第二power pi）可逆反应X（到第二功率sigma（+）））ab

Approaches to ab initio ab initio molecular replacement of α‐helical transmembrane proteins

摘要

著录项

相似文献

相关主题

期刊订阅