Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity
View / Open Files
Authors
Huggins, DJ
Publication Date
2019Journal Title
WIREs Computational Molecular Science
ISSN
1759-0876
Publisher
Wiley-Blackwell
Type
Article
Metadata
Show full item recordCitation
Huggins, D. (2019). Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity. WIREs Computational Molecular Science https://doi.org/10.1002/wcms.1393
Abstract
Biomolecular simulation is increasingly central to understanding and designing biological molecules and their interactions. Detailed, physics-based simulation methods are demonstrating rapidly growing impact in areas as diverse as biocatalysis, drug delivery, biomaterials, biotechnology, and drug design. Simulations offer the potential of uniquely detailed, atomic-level insight into mechanisms, dynamics and processes, as well as increasingly accurate predictions of molecular properties. Simulations can now be used as computational assays of biological activity, e.g. in predictions of drug resistance. Methodological and algorithmic developments, combined with advances in computational hardware, are transforming the scope and range of calculations. Different types of methods are required for different types of problem. Accurate methods and extensive simulations promise quantitative comparison with experiments across biochemistry. Atomistic simulations can now access experimentally relevant timescales for large systems, leading to a fertile interplay of experiment and theory and offering unprecedented opportunities for validating and developing models. Coarse-grained methods allow studies on larger length- and timescales, and theoretical developments are bringing electronic structure calculations into new regimes. Multiscale methods are another key focus for development, combining different levels of theory to increase accuracy, aiming to connect chemical and molecular changes to macroscopic observables. In this review, we outline biomolecular simulation methods highlight examples of its application to investigate questions in biology.
Sponsorship
Medical Research Council (MR/L007266/1)
Engineering and Physical Sciences Research Council (EP/L027151/1)
Identifiers
External DOI: https://doi.org/10.1002/wcms.1393
This record's URL: https://www.repository.cam.ac.uk/handle/1810/283102
Rights
Licence:
http://www.rioxx.net/licenses/all-rights-reserved
Statistics
Total file downloads (since January 2020). For more information on metrics see the
IRUS guide.
Recommended or similar items
The current recommendation prototype on the Apollo Repository will be turned off on 03 February 2023. Although the pilot has been fruitful for both parties, the service provider IKVA is focusing on horizon scanning products and so the recommender service can no longer be supported. We recognise the importance of recommender services in supporting research discovery and are evaluating offerings from other service providers. If you would like to offer feedback on this decision please contact us on: support@repository.cam.ac.uk