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In silico Chemical–Protein Docking and Molecular Dynamics

This chapter briefly explores the principles and applications to the field of toxicology of two computational structural biology techniques: molecular docking and molecular dynamics (MD) simulations. In general, these in silico approaches enable us to do two important things: (1) gain insight into molecular mechanisms of toxicity; and (2) suggest mechanistic hypotheses for experimental validation or refutation. In addition, through the application of inverse docking and pharmacophore/toxicophore mapping, it is possible to identify potential macromolecular targets of toxicants, including off-targets of pharmaceutical agents. Although docking and MD simulations can be used to examine protein–protein and protein–DNA interactions, our focus is on small-molecule toxicants and protein targets.

Print publication date: 03 Mar 2017
Copyright year: 2017
Print ISBN: 978-1-78262-332-8
PDF eISBN: 978-1-78262-373-1
ePub eISBN: 978-1-78801-120-4
From the book series:
Issues in Toxicology