.png){kind=icon}
返回
Sampling protein conformations and pathways
.png){kind=icon}
PRE
AI
DOI：10.1002/jcc.20041.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Protein flexibility and rigidity can be analyzed using constraint theory, which views proteins as 3D networks of constraints involving covalent bonds and also including hydrophobic interactions and hydrogen bonds. This article describes an algorithm. ROCK (Rigidity Optimized Conformational Kinetics), which generates new conformations for these complex networks with many interlocked rings while maintaining the constraints. These new conformations are tracked for the flexible regions of a protein, while leaving the rigid regions undisturbed. An application to HIV protease demonstrates how large the flap motion can be. The algorithm is also used to generate conformational pathways between two distinct protein conformations. As an example, directed trajectories between the closed and the occluded conformations of the protein dihydrofolate reductase are determined. (C) 2004 Wiley Periodicals, Inc.
Keyword:
protein conformations
conformational pathways
constrained dynamics
flexibility analysis
protein flexibility
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
4.8
论文数:
7.1K
被引数:
6.1W
机构
暂无机构信息
引用论文
Microsomal Cytochrome P450 Dependent Oxidation of N-Hydroxyguanidines, Amidoximes, and Ketoximes: Mechanism of the Oxidative Cleavage of Their CN(OH) Bond with Formation of Nitrogen OxidesN-羟基胍，偕胺肟和酮肟的微粒体细胞色素P450依赖性氧化: 其CN(OH) 键氧化裂解并形成氮氧化物的机理.png)
Biochemistry
BiochemistryIF0
PREAI
分享收藏
查看更多内容