AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

The collection stores more than 300 molecules belonging to 25 families that include the most relevant antibiotic classes in clinical use. Traditional descriptors are provided, together with properties obtained with Density Functional Theory calculations and less conventional descriptors extracted from molecular dynamics simulations in explicit solvent.

Force field parameters are provided for each compound.