GitHub

An Open-source Drug Discovery Engine

OpenDDE is a preview release. CLI flags, input/output JSON fields, and released checkpoints may change between versions, and predictions are not guaranteed to be reproducible across releases. It is ...
GitHub

Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen

Disclaimer: I hope this tutorial will be useful to others wishing to run molecular dynamics simulations of membrane proteins with AMBER. However, it is as much for my own reference as a guide to ...
PNAS

Graph neural networks for predicting metal–ligand coordination of transition metal complexes

Transition metal complexes (TMCs) are of great scientific and practical interest for applications in catalysis, biological systems, photochemistry, and sustainability, with properties highly dependent ...
C&EN

Introductory Tutorials for Simulating Protein Dynamics with GROMACS

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Atomistic molecular dynamics (MD) simulations have become an indispensable tool for ...
C&EN

PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course

We report an educational tool for the upper level undergraduate quantum chemistry or quantum physics course that uses a symbolic approach via the PySyComp Python library. The tool covers both ...
Frontiers

Predicting or Pretending: Artificial Intelligence for Protein-Ligand Interactions Lack of Sufficiently Large and Unbiased Datasets

Predicting protein-ligand interactions using artificial intelligence (AI) models has attracted great interest in recent years. However, data-driven AI models unequivocally suffer from a lack of ...