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 quantum chemical calculations (DFT) to predict the binding energies of drug-like small molecules with DNA, aiming to identify interaction sites, evaluate strength, and explore anti-cancer potential. The in silico approach streamlines compound selection, reduces synthesis costs, and shortens development timelines, with results including interaction energy maps and molecular electrostatic potential (MESP) calculations for molecule prioritization.
Can we use silico method to predict the relative binding interaction energies with DNA to predict the anti-cancer activities
Computational methods of quantum chemical calculations (DFT) to predict the interaction sites as well as interaction strength.
Interaction studies of small cyclic diamine molecules with G-tetrad
Calculate acidity and basicity of small drug molecules
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).
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