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An efficient strategy to estimate thermodynamics and kinetics of G protein-coupled receptor activation using metadynamics and maximum caliber

Computational strategies aimed at unveiling the thermodynamic and kinetic properties of G Protein-Coupled Receptor (GPCR) activation require extensive molecular dynamics simulations of the receptor embedded in an explicit lipid-water environment. A possible method for efficiently sampling the confor...

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Dades bibliogràfiques
Publicat a:J Chem Phys
Autors principals: Meral, Derya, Provasi, Davide, Filizola, Marta
Format: Artigo
Idioma:Inglês
Publicat: AIP Publishing LLC 2018
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6291190/
https://ncbi.nlm.nih.gov/pubmed/30553249
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5060960
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