Huggins, DJ;
Biggin, PC;
Dämgen, MA;
Essex, JW;
Harris, SA;
Henchman, RH;
Khalid, S;
... van der Kamp, MW; + view all
(2019)
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity.
Wiley Interdisciplinary Reviews: Computational Molecular Science
, 9
(3)
, Article e1393. 10.1002/wcms.1393.
Preview |
Text
CCPBioSim_WIRES_final_noheader.pdf - Accepted Version Download (4MB) | Preview |
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, for example, 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 and highlight examples of its application to investigate questions in biology.
| Type: | Article |
|---|---|
| Title: | Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/wcms.1393 |
| Publisher version: | https://doi.org/10.1002/wcms.1393 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | enzyme, membrane, molecular dynamics, multiscale, protein, QM/MM |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10059946 |
Archive Staff Only
 |
View Item |
