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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 andstructure-based drug design (SBDD). MD offers extraordinary insights into thestructures and dynamics of biological systems. With the current capabilities ofhigh-performance supercomputers, it is now possible to perform MD simula-tions of systems as large as millions of atoms and for several nanoseconds time-scale. Nevertheless, many complicated molecular mechanisms, including ligandbinding/unbinding and protein folding,...[Show more]

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


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