GROMACS 2024.5 has been released. The full release notes are available here https://manual.gromacs.org/documentation/current/release-notes/2024/2024.5.html GROMACS can be compiled on any platform with ANSI C99 and C++17
Category: Science Apps
Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about
Hydrogen bonds are critical for many aspects of chemistry and biology, from the physicochemical properties of molecules, binding affinity, membrane permeability and more. However, prediction
Whilst Apple’s emulation later Rosetta2 that allows X86_64 applications to run on Apple Silicon this is not ideal especially for computationally intensive tasks. The latest
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
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 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 …
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
A new version of ORCA has been released, this is a bug fix version of 6.0 ORCA is a powerful and versatile quantum chemistry software