UK Research and Innovation (UKRI) has announced a £76 million investment to launch four new national compute resources (NCRs). The funding covers both equipment and
Tag: compchem
Just a reminder the next Cambridge Cheminformatics meeting is on 18 February 2026, 4-5.30pm UK time, Hybrid (at the CCDC on Union Road, Cambridge/via Zoom)
Another addition to the superb MayaChemTools OpenFECalculateRelativeBindingFreeEnergySepTop.py to calculate Relative Binding Free Energy using a Separated Topologies (SepTop) approach. The script relies on the availability of OpenFE
A while back I wrote a post on the problems with maintaining scientific software, this seemed to strike a chord and I got a lot
LigandExtractor can be used to find all ligands in a file from the PDB. In addition to finding all possible ligands, it annotates any problems
Remote direct memory access (RDMA) is direct memory access from the memory of one computer into that of another without involving either computer’s operating system. This permits high-throughput, low-latency memory access over
It is that time of the year when Royal Society of Chemistry membership forms arrive in the letterbox. Most people don’t join any of the
The excellent MayChemTools has been updated MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs. The
Binding free energy calculations are challenging so always good to efforts in this area https://www.biorxiv.org/content/10.1101/2025.09.25.678545v1 We present BindFlow, a Python-based software for automated absolute binding
The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort