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Title: The use of chlorobenzene as a probe molecule in molecular dynamics simulations
Authors: Tan, Yaw Sing
Spring, David R.
Abell, Chris
Verma, Chandra
Keywords: DRNTU::Science::Biological sciences::Molecular biology
Issue Date: 2014
Source: Tan, Y. S., Spring, D. R., Abell, C., & Verma, C. (2014). The use of chlorobenzene as a probe molecule in molecular dynamics simulations. Journal of chemical information and modeling, 54(7), 1821-1827.
Series/Report no.: Journal of chemical information and modeling
Abstract: 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.
DOI: 10.1021/ci500215x
Rights: © 2014 American Chemical Society. This is the author created version of a work that has been peer reviewed and accepted for publication by Journal of Chemical Information and Modeling, American Chemical Society. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [].
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SBS Journal Articles

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