Browsing CIQUS-Artigos by Title
Now showing items 377-378 of 378
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X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists
(Wiley, 2020)We present a robust protocol based on iterations of free energy perturbation (FEP) calculations, chemical synthesis, biophysical mapping and X‐ray crystallography to reveal the binding mode of an antagonist series to the ... -
Zero-Point Tunneling Splittings in Compounds with Multiple Hydrogen Bonds Calculated by the Rainbow Instanton Method
(American Chemical Society, 2013-10-04)Zero-point tunneling splittings are calculated, and the values are compared with the experimentally observed values for four compounds in which the splittings are due to multiple-proton transfer along hydrogen bonds. These ...