A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragments.
Explainable Physicochemical Determinants of Protein–Ligand Binding via Non-Covalent Interactions
A repository containing tutorials for electronic structure analysis
Data Analysis of MD Simulation
ASCEC (Annealing Simulado Con Energía Cuántica) is a Python tool developed by the QFT research group designed to automatically sample molecular configurational PES and perform screening of topological features.
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
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