Browsing by Subject "Molecular modeling"
Now showing items 1-3 of 3
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Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution
(American Chemical Society, 2020)Hydrogen abstraction from ethanol by atomic hydrogen in aqueous solution is studied using two theoretical approaches: the multipath variational transition state theory (MP-VTST) and a path-integral formalism in combination ... -
Stereoselective Formation of Chiral Metallopeptides
(Wiley, 2012-05-03)Playing into our hands: The achiral bipyridine amino acid fluorenylmethyloxycarbonyl 5‐amino‐3‐oxapentanoic acid (Fmoc‐O1PenBpy‐OH) has been used for the solid‐phase synthesis of metallopeptides. Circular dichroism, molecular ... -
Synthesis, structural and thermal studies of 3-(1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)-5-ethoxy-1H-indole (D2AAK1_3) as dopamine D2 receptor ligand
(MDPI, 2018)Compound D2AAK1_3 was designed as a modification of the lead structure D2AAK1 (an in vivo active multi-target compound with nanomolar affinity to a number of aminergic GPCRs) and synthesized in the reaction of 5-ethoxyindole ...