References, presentations and other resources

Explainable Physicochemical Determinants of Protein–Ligand Binding via Non-Covalent Interactions

A repository containing tutorials for electronic structure analysis

Data Analysis of MD Simulation

A computational tool developed by the QFT research group, implemented in Python, focused on annealing simulations using ASCEC, and similarity-based clustering.

Code for the analysis of intermolecular interactions based on CSD structural data

MolBridge-NonCovalent-Atlas is a comprehensive resource and toolkit for mapping, visualizing, and analyzing non-covalent interactions in molecular structures. Designed for researchers and computational chemists, this project offers intuitive tools to identify, annotate, and interpret a broad spectrum of non-covalent interactions—enhancing insights