Collective variables for the study of long-time kinetics from molecular trajectories: theory and methods

Frank Noé; Cecilia Clementi

首页> 外文期刊>Current Opinion in Structural Biology >Collective variables for the study of long-time kinetics from molecular trajectories: theory and methods

【24h】

Collective variables for the study of long-time kinetics from molecular trajectories: theory and methods

机译：来自分子轨迹的长期动力学研究的集体变量：理论与方法

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 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Highlights

? Extensive simulation data can now be easily generated and complement experiment.

? Collective variables are key to analyze, interpret, and enhance molecular simulation.

? A variational principle defines optimal collective variables for slow dynamics.

? Methods and algorithms to find collective variables from data are reviewed.

? Kinetic distance maps can measure the transition time between configurations.

机译：<！[cdata [

亮点

？现在可以轻松生成和补充实验，可以轻松地模拟数据。？集体变量是分析，解释和增强分子模拟的关键。

？变分原理为缓慢动态定义了最佳集体变量。

？查看从数据中查找集体变量的方法和算法。

？动态距离图可以测量配置之间的转换时间。

著录项

来源
《Current Opinion in Structural Biology》 |2017年第2017期|共7页
作者
Frank Noé; Cecilia Clementi;
展开▼
作者单位

Department of Mathematics and Computer Science;

Center for Theoretical Biological Physics and Department of Chemistry;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类分子生物学;
关键词
入库时间 2022-08-20 00:20:45

相似文献

外文文献
中文文献
专利

1. Collective variables for the study of long-time kinetics from molecular trajectories: theory and methods [J] . Frank Noé, Cecilia Clementi Current Opinion in Structural Biology . 2017,第期

机译：来自分子轨迹的长期动力学研究的集体变量：理论与方法
2. Study of Unsteady Evaporation-Condensation Processes on the Surface by the Methods of the Molecular-Kinetic Theory [J] . A. P. KRYUKOV, I. N. SHISHKOVA, A. K. YASTREBOV Heat Transfer Research . 2003,第7a8期

机译：用分子动力学理论研究表面上的非稳态蒸发-冷凝过程
3. Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics [J] . Wehmeyer Christoph, Noe Frank The Journal of Chemical Physics . 2018,第24期

机译：时间滞后的autoencoders：用于分子动力学的缓慢集体变量的深度学习
4. THERMAL CONDUCTIVITY OF MESOPOROUS MCM-41 STUDIED BY MOLECULAR DYNAMICS METHODS AND KINETIC THEORY [C] . Congliang Huang, Yanhui Feng, Xinxin Zhang, ASME international heat transfer conference;IHTC14 . 2011

机译：分子动力学方法和运动学理论研究介孔MCM-41的热导率
5. A study of drug binding kinetics using pulsatile microdialysis---Theory and in-vitro method development. [D] . Kudsi, Maher S. 2007

机译：使用搏动微透析进行药物结合动力学的研究-理论和体外方法的开发。
6. Utilising a collective case study system theory mixed methods approach: a rural health example [O] . Robyn Adams, Anne Jones, Sophie Lefmann, 2014

机译：利用集体案例研究系统理论的混合方法方法：农村卫生的例子
7. Applicability of the Concept of "Optimal" Collective Submanifold Determined by the Self-Consistent Collective-Coordinate Method: Long-Time Behavior of Trajectories on "Optimal" Collective Submanifold [O] . Y. Hashimoto, F. Sakata, T. Marumori 1985

机译：通过自我一致的集体坐标法确定“最佳”集体子概念的概念：“最优”集体子造成的轨迹的长时间行为
8. Applicability of the Concept of 'Optimal' Collective Submanifold Determined by the Self-Consistent Collective-Coordinate Method. Long-Time Behavior of Trajectories on 'Optimal' Collective Submanifold [R] . Hashimoto, Y., Marumori, T., Sakata, F. 1984

机译：自洽集体坐标法确定“最优”集体子流形概念的适用性。轨迹在“最优”集体子流形上的长时间行为

Collective variables for the study of long-time kinetics from molecular trajectories: theory and methods

摘要

著录项

相似文献

相关主题

期刊订阅