Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host–guest SAMPL9 blinded challenge
Sheenam Khuttan, Solmaz Azimi, Joe Z. Wu, Sebastian Dick, Chuanjie Wu, Huafeng Xu, Emilio Gallicchio
Abstract
The binding free energies of the multiple binding poses of the βCD/phenothiazine host–guest complexes are integrated to form SAMPL9 predictions.
Topics & Concepts
CyclodextrinHost (biology)Binding energyBlinded studyChemistryDouble blindedComputational chemistryStereochemistryMedicinePhysicsBiologyBiochemistrySurgeryGeneticsAtomic physicsAlternative medicinePathologyPlaceboEnzyme Structure and FunctionProtein Structure and DynamicsBiochemical and Molecular Research