期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 54, 期 7, 页码 1821-1827出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci500215x
关键词
-
类别
资金
- BMSI, Agency for Science, Technology and Research (Singapore)
- A*STAR Graduate Scholarship
- EPSRC [EP/J016012/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J016012/1] Funding Source: researchfish
We map ligand binding sites on protein surfaces in molecular dynamics simulations using chlorobenzene as a probe molecule. The method was validated on four proteins. Two types of affinity maps that identified halogen and hydrophobic binding sites on proteins were obtained. Our method could prove useful for the discovery and development of halogenated inhibitors.
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