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It is increasingly appreciated that the rates at which drugs associate with and dissociate from receptors — the binding kinetics — directly impact drug efficacy and safety. The molecular determinants of drug–receptor binding kinetics remain poorly understood, however, especially when compared with the well-known factors that affect binding affinity. The rational modulation of kinetics during lead...
Special-purpose computing hardware can provide significantly better performance and power efficiency for certain applications than general-purpose processors. Even within a single application area, however, a special-purpose machine can be far more valuable if it is capable of efficiently supporting a number of different computational methods that, taken together, expand the machine's functionality...
G-protein-coupled receptors (GPCRs) can modulate diverse signaling pathways, often in a ligand-specific manner. The full range of functionally relevant GPCR conformations is poorly understood. Here, we use NMR spectroscopy to characterize the conformational dynamics of the transmembrane core of the β 2 -adrenergic receptor (β 2 AR), a prototypical GPCR. We labeled β 2 AR with...
In K + channels, rearrangements of the pore outer vestibule have been associated with C-type inactivation gating. Paradoxically, the crystal structure of Open/C-type inactivated KcsA suggests these movements to be modest in magnitude. In this study, we show that under physiological conditions, the KcsA outer vestibule undergoes relatively large dynamic rearrangements upon inactivation. External...
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