Incorporating Molecular Dynamics Simulations into Drug Design

Drug development is a tedious process which requires a tremendous time and money investment. The "lock-and-key" model of ligands binding to frozen, rigid receptors has led to several false positives and false negative in drug screening. This book introduced how Molecular Dynamics simulations have improved the in silico drug discovery stage by providing us a thorough understanding of motions and flexibility of targeted proteins Readers will be equipped with several techniques in Molecular Dynamics simulations in details from basic concept to application. Case studies for computer aided drug design against influenza A viruses were also illustrated in detail.

Autorentext

Dr. Ly Le graduated from the University of Utah in 2010. She is currently a faculty of the Ho Chi Minh International University, Vietnam National University and a principle investigator of the Institute for Computational Science and Technology at Ho Chi Minh City. Her research interest is Computer-aided Drug Design and Computational Biology.