Journal:
In: Computational Drug Discovery and Design
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
Journal link:
keywords:
Biophysics
Computational Modeling
Structural Biology
Book Chapter
Book