Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c00639
Abstract: There is growing consensus that the optimization of the kinetic parameters for drug-protein binding leads to improved drug efficacy. Therefore, computational methods have been developed to predict kinetic rates and to derive quantitative structure-kinetic relationships… read more here.
Keywords: protein; energy; analysis; ligand protein ... See more keywords
Syntheses, structures and ligand binding modes of titanium-oxide complexes of 2-picolinate.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d1dt04170c
Abstract: Six titanium-oxide clusters (TOCs) comprised of 6-19 Ti atoms all of which are of nanometer size were synthesized with the functionalization of 2-picolinate (PA). Their structures were determined by single-crystal X-ray diffraction and a few… read more here.
Keywords: ligand binding; syntheses structures; structures ligand; titanium oxide ... See more keywords