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
Tag: molecular modelling
Interesting paper on Biorxiv https://www.biorxiv.org/content/10.1101/2023.09.27.559736v1.full.pdf We propose a method dedicated to finding antibodies in cryo-EM densities : CrAI. This machine learning method leverages the conserved structure
(1) Added TeraChem support last week, meaning you can now run GPU-accelerated DFT calculations. (Read more about TeraChem + Rowan here.) (2) Rowan now has tautomer + conformer
I suspect many people have been anticipating this, whilst AlphaFold was a great step forward in predicting protein 3D structure it did have significant limitations.
I was just looking at the fabulous lineup of speakers for the Molecular Simulations in Chemistry Meeting on 14th June 2024 at Burlington House, London,
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
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