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Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples
Vacuum-assisted evaporative concentration (VEC) was successfully applied and validated for the...
P-Type Low-Molecular-Weight Hydrogelators
As the use of low-molecular-weight gelators (LMWGs) as components in single and multicomponent...
A2B Adenosine Receptor Antagonists with Picomolar Potency
The A2B adenosine receptor (A2BAR) was proposed as a novel target for the (immuno)therapy of cancer...
In Silico Identification of JMJD3 Demethylase Inhibitors
In the search for new demethylase inhibitors, we have developed a multistep protocol for in silico...
Design, selection and in vitro evaluation of potential, small-molecule complement C1s inhibitors
The complement system (CS) is a key component of innate immunity, which is involved in several...
Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS
In nontarget screening, structure elucidation of small molecules from high resolution mass...
ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification
High throughput, comprehensive, and confident identifications of metabolites and other chemicals in...
A Homodimer Model Can Resolve the Conundrum as to How Cytochrome P450 Oxidoreductase and Cytochrome b5 Compete for the Same Binding Site on Cytochrome P450c17
Cytochrome P450 17α-hydroxylase, 17,20-lyase (P450c17) is a key enzyme in the synthesis of cortisol...
A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms
Ozonation of secondary wastewater effluents can reduce the discharge of micropollutants by...
Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples
Vacuum-assisted evaporative concentration (VEC) was successfully applied and validated for the...
Passive Permeability of Planar Lipid Bilayers to Organic Anions
The membrane permeability P of organic ions was reported to be governed by the structure of the...
Ranking docking poses by graph matching of protein–ligand interactions: lessons learned from the D3R Grand Challenge 2
A novel docking challenge has been set by the Drug Design Data Resource (D3R) in order to predict...