conformational-sampling

A user-friendly application for precise conformation sampling

Ensemblify is a computational tool that generates ensembles of intrinsically disordered regions from AlphaFold or user-defined models. It provides a user-friendly way to generate, analyze and reweight (against experimental data) ensembles, making it accessible to all members of the scientific community, independent of their programming expertise.

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.

Input files for self-rbfe

Integrated python suite to simulate fragmentation of non-covalent clusters in soft-ionisation mass spectrometry.

Lightweight, engine-agnostic framework for lineage-aware adaptive molecular dynamics sampling across fixed or machine-learned collective-variable spaces