Multiple Molecular Dynamics Simulations Of A 28mer Oligopeptide Reveal Enhanced Sampling of Conformational Space

机译：28mer寡肽揭示构象空间增强采样的多分子动力学模拟

获取原文

获取原文并翻译 | 示例

页面导航

摘要
著录项
相似文献
相关主题

摘要

A strategy using multiple runs of MD simulations has been used for conformational searches of 28-mer peptide PSV which demonstrate the effectiveness of the strategy to sample the conformational space more efficiently than the single, long MD simulation. Further, the use of cluster analysis and Cα distances has been made to detect native like folds of the peptide that are generated in the relatively short time scale simulations.

机译：使用多次运行MD模拟的策略已用于28-mer肽PSV的构象搜索，这证明了该策略比单个长MD模拟更有效地采样构象空间的有效性。此外，已经使用聚类分析和Cα距离来检测在相对短的时间尺度模拟中产生的肽的天然类似折叠。

著录项

来源
《Asia-Pacific Bioinformatics Conference(APBC 2003); 200302; Adelaide(AU)》|2003年|P.97-104|共8页
会议地点 Adelaide(AU)
作者
Sangeeta Sawant; A.S. Kolaskar;
展开▼
作者单位

Bioinformatics Centre University of Pune Ganeshkhind, Pune 411007, India;

展开▼
会议组织
原文格式 PDF
正文语种 eng
中图分类生物工程学（生物技术）;
关键词
oligopeptide; multiple MD simulations; conformational searches; cluster analysis;

机译：寡肽；多重MD模拟；构象搜索；聚类分析;

相似文献

外文文献
中文文献
专利

1. Enhanced Conformational Sampling in Molecular Dynamics Simulations of Solvated Peptides: Fragment-Based Local Elevation Umbrella Sampling [J] . Halvor S. Hansen, Xavier Daura, Philippe H. Hunenberger Journal of chemical theory and computation: JCTC . 2010,第9期

机译：溶剂化肽分子动力学模拟中的增强构象采样：基于片段的局部高程伞采样
2. Ball-and-Stick Local Elevation Umbrella Sampling: Molecular Simulations Involving Enhanced Sampling within Conformational or Alchemical Subspaces of Low Internal Dimensionalities, Minimal Irrelevant Volumes, and Problem-Adapted Geometries [J] . Halvor S. Hansen, Philippe H. Hunenberger Journal of chemical theory and computation: JCTC . 2010,第9期

机译：球-棒局部高空伞采样：分子模拟，涉及在内部尺寸低，无关体积最小和适应问题的几何形状的构形或炼金术子空间内的增强采样
3. Molecular dynamics simulations reveal that apo-HisJ can sample a closed conformation [J] . ChuB.C.H., ChanD.I., DewolfT., Proteins: Structure, Function, and Genetics . 2014,第3期

机译：分子动力学模拟表明，载脂蛋白HisJ可以采样一个封闭的构象
4. Multiple molecular dynamics simulations of a 28mer oligopeptide reveal enhanced sampling of conformational space [C] . Sangeeta Sawant, A. S. Kolaskar Proceedings of the First Asia-Pacific bioinformatics conference on Bioinformatics 2003 . 2003

机译：28mer寡肽的多分子动力学模拟显示构象空间的增强采样
5. Multiple-scale methods in Monte Carlo and Langevin dynamics simulations for sampling the conformational space of condensed-phase systems. [D] . Bernacki, Katarzyna. 2002

机译：蒙特卡洛和朗格文动力学模拟中的多尺度方法，用于对凝聚相系统的构象空间进行采样。
6. Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms [O] . Takaharu Mori, Naoyuki Miyashita, Wonpil Im, -1

机译：使用增强的构象采样算法的生物膜和膜蛋白的分子动力学模拟
7. Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms [O] . Mori Takaharu, Miyashita Naoyuki, Im Wonpil, 2016

机译：使用增强的构象采样算法的生物膜和膜蛋白的分子动力学模拟

Multiple Molecular Dynamics Simulations Of A 28mer Oligopeptide Reveal Enhanced Sampling of Conformational Space

摘要

著录项

相似文献

相关主题

期刊订阅