dc.contributor
Universitat Politècnica de Catalunya. Departament de Matemàtiques
dc.contributor
Universitat Politècnica de Catalunya. UPCDS - Grup de Sistemes Dinàmics de la UPC
dc.contributor.author
Ortiz García, José Antonio
dc.contributor.author
Gomes, Antoniel A.S.
dc.contributor.author
Renault de Barros, Pedro Víctor
dc.contributor.author
Romero i Sànchez, David
dc.contributor.author
Guillamon Grabolosa, Antoni
dc.contributor.author
Giraldo Arjonilla, Jesús
dc.date.accessioned
2026-03-03T00:26:31Z
dc.date.available
2026-03-03T00:26:31Z
dc.date.issued
2026-04-01
dc.identifier
Ortiz, J. [et al.]. Drug–target residence time: Analyzing cooperativity effects in G protein-coupled receptors by mathematical modeling and molecular dynamics simulations. «Current opinion in structural biology», 1 Abril 2026, vol. 97, núm. article 103214.
dc.identifier
https://hdl.handle.net/2117/456269
dc.identifier
10.1016/j.sbi.2025.103214
dc.identifier.uri
https://hdl.handle.net/2117/456269
dc.description.abstract
Drug–target residence time (t) is reviewed from two perspectives: mathematics and molecular dynamics. The first focuses on the quantification of t using a mathematical formalism applicable to different pharmacological mechanistic conditions. This formalism is based on the concept of the smallest-modulus eigenvalue of a subsystem of interest, in which the global formation process has been eliminated. The second includes relevant studies of recent years to provide a structural explanation of t predictions. Special attention is paid to physically supported artificial intelligence methods. The main objective of this minireview is to promote a combined approach in which mathematics and physics work synergistically to describe the complexity associated with t in G protein-coupled receptors.
dc.description.abstract
Peer Reviewed
dc.description.abstract
Postprint (published version)
dc.format
application/pdf
dc.relation
https://www.sciencedirect.com/science/article/pii/S0959440X25002325
dc.relation
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2023-151791OB-I00/ES/ANALISIS DEL SISTEMA OPIOIDE ENDOGENO PARA MEJORAR EL TRATAMIENTO DEL DOLOR CRONICO: UN ENFOQUE FARMACOLOGICO COMPUTACIONAL/
dc.relation
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122954NB-I00/ES/INVARIANT MANIFOLDS, HAMILTONIAN SYSTEMS AND DYNAMICS IN NEUROSCIENCE, EPIDEMIOLOGY AND ATMOSPHERE/
dc.relation
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-119136RB-I00/ES/EVALUACION DE LA COMPLEJIDAD FUNCIONAL DE LOS GPCRS MEDIANTE METODOS COMPUTACIONALES: EL DOLOR CRONICO DESDE UNA PERSPECTIVA DE FARMACOLOGIA MOLECULAR/
dc.rights
http://creativecommons.org/licenses/by/4.0/
dc.rights
Attribution 4.0 International
dc.subject
Àrees temàtiques de la UPC::Matemàtiques i estadística
dc.subject
Ordinary differential equations
dc.subject
Kinetic modelin
dc.subject
Eigenvalue-based formalism
dc.subject
Molecular dynamics (MD) simulations
dc.subject
Drug-target residence time
dc.subject
Ligand–receptor interactions
dc.title
Drug–target residence time: Analyzing cooperativity effects in G protein-coupled receptors by mathematical modeling and molecular dynamics simulations
