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
Tag: compchem
Any interesting meeting from RSC BMCS, Conformational Design has played a key role in the medicinal chemistry of small molecule clinical candidates over the last
Software for Chemistry and Materials (SCM) are the developers of the Amsterdam Modeling Suite a very highly regarded computational suite used by academic and industrial
New features include support for alchemical absolute binding free energies, full trajectory read, write and editing support, search by smiles and smarts, complete units grammar
There is always an uptick of views every time there is a mention of Fortran so I thought I’d highlight this publication DOI. The performance
In person at the Cambridge Crystallographic Data Centre on Union Road, Cambridge. 7 June 2023, 4-5.30pm UK time. Social event afterwards at the Alma.Registration (for Zoom
The 2023 Package has significant new features and enhancements including: New Subpackage for Quantum Computing Literature Search via 40+ Million Articles Fly-through Molecule Animations Custom Hamiltonians in Variational
MolPainter is a novel GUI tool for constructing layered molecular systems represented using PDB files, it can be used to construct multilayer molecular systems. MolPainter
There have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I’ve decided to
It is sometimes difficult to keep the website up to date with some of the software that I don’t use and so I was delighted