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Alchemical free energy calculations involving the removal or insertion of atoms into condensed phase systems generally make use of soft‐core scaling of nonbonded interactions, designed to circumvent numerical instabilities that arise from weakly interacting “hard” atoms in close proximity. Current methods model soft‐core atoms by introducing a nonlinear dependence between the shape of the interaction...
Willardiine derivatives with an N 3 -benzyl substituent bearing an acidic group have been synthesized with the aim of producing selective antagonists for GLU K5 -containing kainate receptors. UBP296 was found to be a potent and selective antagonist of native GLU K5 -containing kainate receptors in the spinal cord, with activity residing in the S enantiomer (UBP302)...
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