The use of chlorobenzene as a probe molecule in molecular dynamics simulations
Tan, Yaw Sing
Spring, David R.
Date of Issue2014
School of Biological Sciences
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.
DRNTU::Science::Biological sciences::Molecular biology
Journal of chemical information and modeling
© 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: [http://dx.doi.org/10.1021/ci500215x].