Subject	Physical and Theoretical Chemistry
Specific subject area	Computational biochemistry, Drug discovery, Computer-aided drug design
Type of data	PDB files, topology and parameter files in GROMACS format, Gaussian 09 and GROMACS code used for generating the data
How data were acquired	Quantum mechanics (QM) at the HF6-31G* level of theory, explicit-solvent molecular dynamics (MD) simulations
Data format	Raw
Parameters for data collection	Software used: Gaussian 09 for QM, GROMACS 2018 for MD
Description of data collection	Force field parameters were derived from QM calculations and assembled in the required files for MD simulations with GROMACS.
Data source location	Institute of Biological Information Processing: Structural Biochemistry (IBI-7), Forschungszentrum Jülich, 52428 Jülich, Germany
Data accessibility	Dataset is uploaded on Mendeley Data: https://doi.org/10.17632/phxtv76n5s.3
Related research article	Olubiyi et al., Molecules 25, 3193 (2020) [1]