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
Tag: compchem
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
ORCA 6.0 was released to the public on July 25th, 2024. ORCA is a powerful and versatile quantum chemistry software package, primarily developed by the
The ICM-Pro + VLS software has undergone significant updates and improvements in its built-in functionalities for modeling, docking, GUI, and visualization. These enhancements include pre-built
An interesting alternative to hash-based folding on arXiv. https://arxiv.org/abs/2403.17954 Code is on GitHub https://github.com/MarkusFerdinandDablander/ECFP-substructure-pooling-Sort-and-Slice
Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs.
There have been a number of updates to Rowan largely based on feedback from users. Rowan is a software platform that makes it possible to run
The Amsterdam Modeling Suite 2024 has just been released. The Amsterdam Modeling Suite is used by researchers in all areas of chemistry, materials science, and