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
Tag: compchem
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
BMCS are hosting an exciting “Conformational Design in Drug Discovery” conference at the AstraZeneca DISC in Cambridge, UK on March 3, 2025. Abstract submission deadline
The CICAG Newsletter, which had its origins in the 1990s (when CICAG was two groups, the ‘Chemical Information Group’ and the ‘Computer Applications Subject Group’).
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
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
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
The integrated molecular design platform MOE 2024.06 has been released. New features include: * Capture – Document and Share Design Sessions * Pharmacophore-guided High-throughput Biologics Virtual