The Use of Chlorobenzene as a Probe Molecule in Molecular Dynamics Simulations

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• 作者：Yaw Sing Tan ; David R. Spring ; Chris Abell ; Chandra Verma
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2014
• 出版时间：July 28, 2014
• 年：2014
• 卷：54
• 期：7
• 页码：1821-1827
• 全文大小：396K
• ISSN：1549-960X

文摘

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.