Data for "A Novel Scaffold for Tick Management: Binding of Carbamoyl Carboxylic Acid Analogues to Arginine Kinase" (DOI: 10.3390/catal15100982)

This dataset contains the computational and experimental data for the study "A Novel Scaffold for Tick Management: Binding of Carbamoyl Carboxylic Acid Analogues to Arginine Kinase." The research investigates six carbamoyl carboxylic acid analogues (CCAs) as potential inhibitors of arginine kinase from the tick Rhipicephalus sanguineus (RsAK). The provided files support the binding analysis and molecular dynamics simulations detailed in the paper. The files contained here are the following: Fl_Abs contains the files about fluorescence and absorbance of RsAK and CCA1 through CCA6 to calculate the Stern–Volmer plots, double reciprocals and log plots. MD contains the information about energy decomposition using gmx_MMPBSA (subfolder named energy), videos for each simulation (subfolder named videos)and xvgs (one subfolder for each compound_simulation. e. g. xvg_2-4 corresponds to the 4th iteration of CCA2) with files for: gyration radius (gyration.xvg) Hydrogen bonds - Protein vs Ligand (hbondPvsL.xvg) Hydrogen bonds - Protein vs Protein (hbondPvsP.xvg) RMSD Backbone (rmsdBack.xvg) RMSD Protein vs Ligand (RMSDprotvslig.xvg) RMSF Residue (RMSFresidue.xvg)