| dc.contributor.author | Gapsys, V | en_US |
| dc.contributor.author | Kopec, W | en_US |
| dc.contributor.author | Matthes, D | en_US |
| dc.contributor.author | de Groot, BL | en_US |
| dc.date.accessioned | 2024-07-29T08:13:31Z | |
| dc.date.available | 2024-06-24 | en_US |
| dc.date.issued | 2024-07-18 | en_US |
| dc.identifier.uri | https://qmro.qmul.ac.uk/xmlui/handle/123456789/98445 | |
| dc.description.abstract | The rapid advancement in computational power available for research offers to bring not only quantitative improvements, but also qualitative changes in the field of biomolecular simulation. Here, we review the state of biomolecular dynamics simulations at the threshold to exascale resources becoming available. Both developments in parallel and distributed computing will be discussed, providing a perspective on the state of the art of both. A main focus will be on obtaining binding and conformational free energies, with an outlook to macromolecular complexes and (sub)cellular assemblies. | en_US |
| dc.format.extent | 102887 - ? | en_US |
| dc.language | eng | en_US |
| dc.relation.ispartof | Curr Opin Struct Biol | en_US |
| dc.rights | This is an open access article under the CC BY-NC-ND license (http:// creativecommons.org/licenses/by-nc-nd/4.0/). | |
| dc.title | Biomolecular simulations at the exascale: From drug design to organelles and beyond. | en_US |
| dc.type | Article | |
| dc.rights.holder | © 2024 The Author(s). | |
| dc.identifier.doi | 10.1016/j.sbi.2024.102887 | en_US |
| pubs.author-url | https://www.ncbi.nlm.nih.gov/pubmed/39029280 | en_US |
| pubs.notes | Not known | en_US |
| pubs.publication-status | Published online | en_US |
| pubs.volume | 88 | en_US |
| dcterms.dateAccepted | 2024-06-24 | en_US |
| rioxxterms.funder | Default funder | en_US |
| rioxxterms.identifier.project | Default project | en_US |
| rioxxterms.funder.project | b215eee3-195d-4c4f-a85d-169a4331c138 | en_US |
