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
Tag: molecular modelling
Flare a computer assisted drug design tool from Cresset, in combines an intuitive interface to molecular visualisation, structure-activity analysis and molecular docking with a python
Cryo-EM structures are sometimes modest resolution which can be an issue for small molecule docking. ChemEM is a software package for docking small molecules into
Another script from the fantastic MayaChemTools collection created by Manish Sud. A new command line script named VinaPerformDocking.py. The script relies on the presence of AutoDock Vina, Meeko,
Recently updated https://github.com/scanberg/viamd VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed in collaboration with the Department for
You can download a beta version of Chemcraft here https://chemcraftprog.com/MacVersion.html Since this is not yet an Apple certified application read the installation instructions. Chemcraft is
Generating conformations is always an issue, once there are multiple rotatable bonds then an exhaustive search becomes computationally intensive. So I always keep an eye
A couple of folks have asked about the availability of Psi4 on Apple Silicon From Wikipedia Psi is an ab initio computational chemistry package originally written by the research
The updated version of ChemDoodle 3D v7.2 includes advanced symmetry analysis features for finite sets of atoms and small molecules. A new widget is provided
Great to hear about the release of BioSimSpace and sire 2023.4.0. New features in sire include support for running alchemical relative free energy calculations directly