المؤلفون: Margarita Stampelou, Graham Ladds, Antonios Kolocouris

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Immunology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, rank candidate drugs, produce accurate results, mean unsigned error, inactive human adenosine, extracellular loop 2, 56 kcal mol, relative residence times, multistate alphafold 2, longer residence times, thermodynamic binding calculations, improved drug molecules, blocked ligand ’, af )- derived, 3 , 2 , three homology models, thermodynamic data (<, kinetic binding data, thermodynamic integration coupled, stronger binding affinities, ramd method showed, md calculations produced

Relation: https://figshare.com/articles/journal_contribution/Computational_Workflow_for_Refining_AlphaFold_Models_in_Drug_Design_Using_Kinetic_and_Thermodynamic_Binding_Calculations_A_Case_Study_for_the_Unresolved_Inactive_Human_Adenosine_A_sub_3_sub_Receptor/25021296

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c05986.s001
https://figshare.com/articles/journal_contribution/Computational_Workflow_for_Refining_AlphaFold_Models_in_Drug_Design_Using_Kinetic_and_Thermodynamic_Binding_Calculations_A_Case_Study_for_the_Unresolved_Inactive_Human_Adenosine_A_sub_3_sub_Receptor/25021296