I just stumbled across this and thought I’d flag it. VeloxChem is a Python-based open source quantum chemistry software developed for the calculation of molecular
Author: chris
An interesting publication, using the IUPAC rules for naming compounds can be a challenge for for complex systems. This paper describes a transformer-based model https://doi.org/10.1186/s13321-024-00941-x
UCSF ChimeraX version 1.9 has been released! ChimeraX includes user documentation and is free for noncommercial use.Download for Windows, Linux, and MacOS from:https://www.rbvi.ucsf.edu/chimerax/download.html Updates since
AlvaDesc v3.0.0 has been updated, it has a few new features but for Mac users it is now fully compatible with Apple Silicon!! AlvaDesc is
A reader asks about running VMD and installing Gromacs on M4 Macs. I don’t use either application and looking on the VMD website there is
A really interesting preprint caught my attention from Connor Coley’s group at MIT. ShEPhERD diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design https://arxiv.org/abs/2411.04130v1 …
Sometimes when I’m comparing multiple datasets I end up with 10-20 different Vortex workspaces, for example if I’m comparing commercial screening collections from different vendors.
The Jameel Clinic have just released Boltz-1, an open-source model designed to accurately model complex biomolecular interactions. Boltz-1 is an open-source model which predicts the
The next online Hot Topics meeting is on Thursday 21st November, 2024 (afternoon). The role of laboratory automation in pharmaceutical research and development is continually
GitHub have announced that GitHub Copilot for Xcode is now available is now available for public preview. Key features of GitHub Copilot for Xcode: You