Rational Optimization of Lewis-Acid Catalysts for the Direct Amination of Alcohols, Part 1 - Activity Descriptors for Metal Triflates and Triflimides
Sign Up to like & getrecommendations! Published in 2020 at "European Journal of Organic Chemistry"
DOI: 10.1002/ejoc.202000229
Abstract: Herein we report a comparison of Lewis acidity indicators (affinity scales, electronegativity, Fukui functions, global electrophilicity index) with a new in silico Beckett-Childs descriptor based on the build-up of partial charge, computed by DFT, on… read more here.
Keywords: lewis acid; rational optimization; acid catalysts; optimization lewis ... See more keywords
Rational optimization of a human neutralizing antibody of SARS-CoV-2
Sign Up to like & getrecommendations! Published in 2021 at "Computers in Biology and Medicine"
DOI: 10.1016/j.compbiomed.2021.104550
Abstract: SARS-CoV-2 has caused a worldwide epidemic of coronavirus disease 19 (COVID-19). Antibody drugs present an effective weapon for tens of millions of COVID-19 patients. Antibodies disrupting the interactions between the receptor-binding domain (RBD) of SARS-CoV-2… read more here.
Keywords: antibody; optimization human; human neutralizing; rational optimization ... See more keywords