Determination of proton affinities and pKa values of small organic molecules
Calculate acidity and basicity of small drug molecules
Calculate acidity and basicity of small drug molecules
This study uses DFT calculations to predict proton affinities and pKa values for small organic and drug-like molecules, aiming to design organic super-acids that enhance drug-target interactions and efficacy. The approach allows precise tuning of pKa values to improve drug properties and selectivity.
Can we use silico method to proton affinities and pKa values accurately for organic molecules/drug-like molecules
Computational methods of quantum chemical calculations (DFT) to examine the proton affinities (pKa).
Designing and searching effective drug molecules for various diseases
In silico Quantitative Structure-Toxicity Relationship (QSTR) Model for Predicting Toxicity of Aromatic Aldehydes using Extended Topochemical Atom (ETA) Indices.
Coupled computational and structure-guided approaches for Identifying Inhibitors of Escherichia coli target (AcrA and AcrB fusion proteins).