A web application for the calculation and analysis of atomic charges in both large biomolecular complexes and small drug-like molecules.
An interactive web viewer of metadynamics results.
In silico construction of protein mutants, modelling enzymatic reactions, analysis of essential interactions between the enzyme and its substrate and docking ligand molecules into protein receptors.
Calculates partial atomic charges for small organic molecules, drug-like molecules.
Database collects results of highly accurate QM calculations of molecular structures, energies and properties.
Main function is to perform EEM parameterization. Can be used to efficiently compute EEM charges, validate them against QM ones and to compute the parameter coverage.
MolMeDB is an open chemistry database about interactions of molecules with membranes.