Molecular Recognition and Chiral Discrimination from NMR and Multi-scale Simulations

This repository contains all the necessary files to reproduce the data presented in the paper: "Molecular Recognition and Chiral Discrimination from NMR and Multi-Scale Simulations." Here, the data is organized into several compressed files (.zip format), which includes: the experimental NMR acquisition files, initial molecular structures (.pdb format), configuration files (.mdp format), topology files (.itp format), and the selected frames (.xyz format) from Molecular Dynamics (MD) simulations. Additionally, it includes final optimized structures (.xyz format) from Quantum Mechanics (QM) calculations, along with data files (.txt and .dat formats) containing energy values and NMR chemical shift information.