Multiscale simulation approaches to modeling drug-protein binding

Benjamin R Jagger, Sarah E Kochanek, Susanta Haldar, Rommie E Amaro, Adrian J Mulholland

Research output: Contribution to journalReview article (Academic Journal)peer-review

25 Citations (Scopus)


Simulations can provide detailed insight into the molecular processes involved in drug action, such as protein-ligand binding, and can therefore be a valuable tool for drug design and development. Processes with a large range of length and timescales may be involved, and understanding these different scales typically requires different types of simulation methodology. Ideally, simulations should be able to connect across scales, to analyze and predict how changes at one scale can influence another. Multiscale simulation methods, which combine different levels of treatment, are an emerging frontier with great potential in this area. Here we review multiscale frameworks of various types, and selected applications to biomolecular systems with a focus on drug-ligand binding.

Original languageEnglish
Pages (from-to)213-221
Number of pages9
JournalCurrent Opinion in Structural Biology
Early online date26 Feb 2020
Publication statusPublished - Apr 2020

Bibliographical note

Copyright © 2020. Published by Elsevier Ltd.


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