Proximal charge effects on guest binding to a non-polar pocket
Paolo Suating, Thong Nguyen, Nicholas Ernst, Yang Wang, Jacobs H. Jordan, Corinne L. D. Gibb, Henry S. Ashbaugh, Bruce C. Gibb
Abstract
. Our affinity determinations, combined with molecular dynamics simulations, reveal asymmetries in affinities between host-guest pairs that cannot alone be explained by simple coulombic interactions, but also point to the importance of host-water interactions. Our work reveals the key facets of molecular recognition in water, emphasizes where improvements need to be made in modelling, and shed light on the complex problem of ligand-protein binding in the aqueous realm.
Topics & Concepts
PolarCharge (physics)Ligand (biochemistry)Chemical physicsChemistryCrystallographyIonComputational chemistryPhysicsBiochemistryReceptorOrganic chemistryQuantum mechanicsChemical Synthesis and AnalysisMonoclonal and Polyclonal Antibodies ResearchBiochemical and Structural Characterization