Protonation-State-Dependent Communication in Cytochrome c Oxidase.
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical journal"
DOI: 10.1016/j.bpj.2017.07.005
Abstract: Proton transfer in cytochrome c oxidase from the cellular inside to the binuclear redox center (BNC) can occur through two distinct pathways, the D- and K-channels. For the protein to function as both a redox… read more here.
Keywords: communication; proton; protonation state; channel ... See more keywords
Epik: pKa and Protonation State Prediction through Machine Learning.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00044
Abstract: Epik version 7 is a software program that uses machine learning for predicting the pKa values and protonation state distribution of complex, druglike molecules. Using an ensemble of atomic graph convolutional neural networks (GCNNs) trained… read more here.
Keywords: pka; machine learning; protonation; protonation state ... See more keywords
PROTACs bearing piperazine-containing linkers: what effect on their protonation state?
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra03761k
Abstract: Proteolysis targeting chimeras (PROTACs) represent an emerging class of compounds for innovative therapeutic application. Their bifunctional nature induces the formation of a ternary complex (target protein/PROTAC/E3 ligase) which allows target protein ubiquitination and subsequent proteasomal-dependent… read more here.
Keywords: containing linkers; effect; piperazine containing; protonation ... See more keywords