Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations

Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

Neural network potentials based on graph neural networks and equivariant transformers

📝 Pytest plugin for testing notebooks

A Progressive Web App for local file sharing

Consensus sequences for each Pango lineage

Plot spike differences among SARS-CoV-2 Pango clades

A tiling window manager for macOS based on binary space partitioning

Input files for the protein-ligand benchmark performed with the Alchemical Transfer Method (ATM)

Programmi pubblicati da MC microcomputer

Defense Against the Dark Arts

This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the University of Milano, originally inspired by https://github.com/pb3la…

Prediction of protein melting temperatures directly from sequences

Stand Alone version of ConSurf with detailed tutorial - (installation + database + usage)

Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tauto…

PyMissense creates the pathogenicity plot and modified pdb as shown in the AlphaMissense paper for custom proteins.

Implementation of Nougat Neural Optical Understanding for Academic Documents

Assistive Context-Aware Toolkit (ACAT)

Tool to add substructure highlighting to molecules drawn with RDKit

Causal Inference and Discovery in Python by Packt Publishing

Spotify song downloader without injecting into the windows client

Experiments with expanded ensembles to explore chemical space

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

Unofficial LaTeX class for the new version of the Europass curriculum vitae

Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO