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: molecular modelling
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
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
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
The 2018.01 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes. Mac OSX 10.6 and Windows XP
The 2011.10 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes, I’ve had a quick look at
I’ve been using the latest update to MOE from Chemical Computing Group for a while now and i thought I’d post a few impressions. The published new
I’ve been using the latest update to MOE from Chemical Computing Group for a while now and i thought I’d post a few impressions. Perhaps the most