Journal: 
In: Computational Drug Discovery and Design
Authors: 
Jodi Hadden
Juan R. Perilla
Abstract: 
MD simulations provide a powerful tool for the investigation of protein–drug complexes. The following chapter uses the aryl acylamidase–acetaminophen system as an example to describe a general protocol for preparing and running simulations of protein–drug complexes, complete with a step-by-step tutorial. The described approach is broadly applicable toward the study of drug interactions in the context of both biological targets and biosensing enzymes.
Date: 
2018
Pages: 
245-270
keywords: 
Biophysics
Computational Modeling
Structural Biology
Book Chapter
Book