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Molecular 'time-machines' to unravel key biological events for drug design

Ganesan, Aravindhan; Coote, Michelle; Barakat, Khaled


Molecular dynamics (MD) has become a routine tool in structural biology and structure-based drug design (SBDD). MD offers extraordinary insights into the structures and dynamics of biological systems. With the current capabilities of high-performance supercomputers, it is now possible to perform MD simulations of systems as large as millions of atoms and for several nanoseconds timescale. Nevertheless, many complicated molecular mechanisms, including ligand binding/unbinding and protein...[Show more]

CollectionsANU Research Publications
Date published: 2017
Type: Journal article
Source: Wiley Interdisciplinary Reviews : Computational Molecular Science
DOI: 10.1002/wcms.1306


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