Increased throughput in methods for simulating protein ligand binding and unbinding
Document Type
Review Article
Department
Paediatrics and Child Health
Abstract
By incorporating full flexibility and enabling the quantification of crucial parameters such as binding free energies and residence times, methods for investigating protein-ligand binding and unbinding via molecular dynamics provide details on the involved mechanisms at the molecular level. While these advancements hold promise for impacting drug discovery, a notable drawback persists: their relatively time-consuming nature limits throughput. Herein, we survey recent implementations which, employing a blend of enhanced sampling techniques, a clever choice of collective variables, and often machine learning, strive to enhance the efficiency of new and previously reported methods without compromising accuracy. Particularly noteworthy is the validation of these methods that was often performed on systems mirroring real-world drug discovery scenarios.
Publication (Name of Journal)
Current Opinion in Structural Biology
DOI
10.1016/j.sbi.2024.102871
Recommended Citation
Zia, S. R.,
Coricello, A.,
Bottegoni, G.
(2024). Increased throughput in methods for simulating protein ligand binding and unbinding. Current Opinion in Structural Biology, 87.
Available at:
https://ecommons.aku.edu/pakistan_fhs_mc_women_childhealth_paediatr/1524
Comments
Issue and pagination are not provided by the author/publisher.