期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 37, 期 11, 页码 961-970出版社
WILEY
DOI: 10.1002/jcc.24273
关键词
protein-protein docking; protein mapping; fast Fourier transform; systematic sampling; binding hot spots
资金
- National Institute of General Medical Sciences [GM061867, GM093147, GM064700]
- National Science Foundation [AF 1527292, DBI 1458509]
- Russian Scientific Fund [14-34-00017]
- Direct For Computer & Info Scie & Enginr
- Division of Computing and Communication Foundations [1527292] Funding Source: National Science Foundation
- Direct For Computer & Info Scie & Enginr
- Div Of Information & Intelligent Systems [1237022] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Electrical, Commun & Cyber Sys [1239021] Funding Source: National Science Foundation
- Div Of Biological Infrastructure
- Direct For Biological Sciences [1458509] Funding Source: National Science Foundation
The fast Fourier transform (FFT) sampling algorithm has been used with success in application to protein-protein docking and for protein mapping, the latter docking a variety of small organic molecules for the identification of binding hot spots on the target protein. Here we explore the local rather than global usage of the FFT sampling approach in docking applications. If the global FFT based search yields a near-native cluster of docked structures for a protein complex, then focused resampling of the cluster generally leads to a substantial increase in the number of conformations close to the native structure. In protein mapping, focused resampling of the selected hot spot regions generally reveals further hot spots that, while not as strong as the primary hot spots, also contribute to ligand binding. The detection of additional ligand binding regions is shown by the improved overlap between hot spots and bound ligands. (C) 2016 Wiley Periodicals, Inc.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据