AmberTools25 (released on April 30, 2025) consists of the following major codes: AmberTools25 is available via conda https://ambermd.org/GetAmber.php#ambertools
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
Checkmol is a command-line utility program which reads molecular structure files in different formats and analyzes the input molecule for the presence of various functional groups
Drug-induced liver injury (DILI) is a significant concern in drug discovery, in particular because it might only be observed late in large clinical studies, after
Mychem is a chemoinformatics extension for MySQL that provides a set of functions that handles chemical data stored in a database. Mychem is based on
Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations
A recent paper published in Nature caught my eye, Accurate predictions on small data with a tabular foundation model by Hollmann et al., Here we present
The latest version of AlphaFold is available on GitHub. https://github.com/google-deepmind/alphafold3/releases/tag/v3.0.1
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
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