dc.contributor.author | Spitaleri, A | |
dc.contributor.author | Zia, SR | |
dc.contributor.author | Di Micco, P | |
dc.contributor.author | Al-Lazikani, B | |
dc.contributor.author | Soler, MA | |
dc.contributor.author | Rocchia, W | |
dc.date.accessioned | 2021-03-03T09:28:44Z | |
dc.date.available | 2021-03-03T09:28:44Z | |
dc.date.issued | 2021-01-14 | |
dc.identifier.citation | The journal of physical chemistry letters, 2021, 12 (1), pp. 49 - 58 | |
dc.identifier.issn | 1948-7185 | |
dc.identifier.uri | https://repository.icr.ac.uk/handle/internal/4390 | |
dc.identifier.eissn | 1948-7185 | |
dc.identifier.doi | 10.1021/acs.jpclett.0c03075 | |
dc.description.abstract | Water plays a key role in biomolecular recognition and binding. Despite the development of several computational and experimental approaches, it is still challenging to comprehensively characterize water-mediated effects on the binding process. Here, we investigate how water affects the binding of Src kinase to one of its inhibitors, PP1. Src kinase is a target for treating several diseases, including cancer. We use biased molecular dynamics simulations, where the hydration of predetermined regions is tuned at will. This computational technique efficiently accelerates the SRC-PP1 binding simulation and allows us to identify several key and yet unexplored aspects of the solvent's role. This study provides a further perspective on the binding phenomenon, which may advance the current drug design approaches for the development of new kinase inhibitors. | |
dc.format | Print-Electronic | |
dc.format.extent | 49 - 58 | |
dc.language | eng | |
dc.language.iso | eng | |
dc.publisher | AMER CHEMICAL SOC | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0 | |
dc.subject | src-Family Kinases | |
dc.subject | Protein Kinase Inhibitors | |
dc.subject | Ligands | |
dc.subject | Protein Conformation | |
dc.subject | Protein Binding | |
dc.subject | Thermodynamics | |
dc.subject | Molecular Dynamics Simulation | |
dc.title | Tuning Local Hydration Enables a Deeper Understanding of Protein-Ligand Binding: The PP1-Src Kinase Case. | |
dc.type | Journal Article | |
dcterms.dateAccepted | 2020-12-03 | |
rioxxterms.version | VoR | |
rioxxterms.versionofrecord | 10.1021/acs.jpclett.0c03075 | |
rioxxterms.licenseref.uri | https://creativecommons.org/licenses/by/4.0 | |
rioxxterms.type | Journal Article/Review | |
dc.relation.isPartOf | The journal of physical chemistry letters | |
pubs.issue | 1 | |
pubs.notes | Not known | |
pubs.organisational-group | /ICR | |
pubs.organisational-group | /ICR/Primary Group | |
pubs.organisational-group | /ICR/Primary Group/ICR Divisions | |
pubs.organisational-group | /ICR/Primary Group/ICR Divisions/Cancer Therapeutics | |
pubs.organisational-group | /ICR/Primary Group/ICR Divisions/Cancer Therapeutics/Computational Biology and Chemogenomics | |
pubs.organisational-group | /ICR | |
pubs.organisational-group | /ICR/Primary Group | |
pubs.organisational-group | /ICR/Primary Group/ICR Divisions | |
pubs.organisational-group | /ICR/Primary Group/ICR Divisions/Cancer Therapeutics | |
pubs.organisational-group | /ICR/Primary Group/ICR Divisions/Cancer Therapeutics/Computational Biology and Chemogenomics | |
pubs.publication-status | Published | |
pubs.volume | 12 | |
pubs.embargo.terms | Not known | |
icr.researchteam | Computational Biology and Chemogenomics | |
icr.researchteam | Computational Biology and Chemogenomics | |
dc.contributor.icrauthor | Al-Lazikani, Bissan | |