The dataset contains molecular dynamics, metadynamics simulation data and density functional theory calculations data for a computational study on modeling binding of polycyclic aromatic guest molecules by a metallotweezer host molecule in solution. The purpose of the dataset is for the data availability of the research.

AMBER, 16

Gromacs, 2021.4

Plumed, 2.8.0

Gaussian, 09

The methodology used to generate the dataset is a combination of molecular dynamics simulations and density functional theory calculations. 1. Description of methods used for collection-generation of data: D. A. Case, R. M. Betz, D. S. Cerutti, T. E. Cheatham III, T. A. Darden, R. E. Duke, T. J. Giese, H. Gohlke, A. W. Goetz, N. Homeyer, S. Izadi, P. Janowski, J. Kaus, A. Kovalenko, T. S. Lee, S. LeGrand, P. Li, C. Lin, T. Luchko, R. Luo, B. Madej, D. Mermelstein, K. M. Merz, G. Monard, H. Nguyen, H. T. Nguyen, I. Omelyan, A. Onufriev, D. R. Roe, A. Roitberg, C. Sagui, C. L. Simmerling, W. M. Botello-Smith, J. Swails, R. C. Walker, J. Wang, R. M. Wolf, X. Wu, L. Xiao and P. A. Kollman 2016, AMBER 2016, University of California, San Francisco. - D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, J. Comp. Chem, 2005, 26, 1701-1718. 2. Methods for processing the data: The submitted data were generated from the raw data with renaming some of files for better understanding of the file. 3. Instrument- or software- specific information needed to interpret the data: AMBER 16 - https://ambermd.org/ - Gromacs 2021.4 - https://www.gromacs.org/ - plumed 2.8.0 - https://www.plumed.org/ - Gaussian 09 - https://gaussian.com/. 4. Environmental or experimental conditions: computational environment.