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
Tag: compchem
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
When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)
Just got this email On Tue, Jul 8, 2025, 10:13 PM Jan Labanowski jasienku|a|gmail.com <owner-chemistry..ccl.net> wrote: Dear CCL Subscribers, CCL Closure With some melancholic feelings I need
Q-Chem 6.3 has been released — and it contains a number of updates The full release notes are here https://www.q-chem.com/explore/qc63/ Q-Chem provides a vast library
Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the ωB97M-V/def2-TZVPD level of theory, representing billions
I recently came across the Datagrok platform, whilst it is a data agnostic platform they have a very nice YouTube video covering Cheminformatics. There are
The release notes are here: https://www.scm.com/ams2025, and you can try for yourself (https://www.scm.com/free-trial/)
AmberTools25 (released on April 30, 2025) consists of the following major codes: AmberTools25 is available via conda https://ambermd.org/GetAmber.php#ambertools
I’ve written a comparison of various clustering tools including BitBirch. A recent preprint [DOI] has illustrated BitBIRCH Clustering Refinement Strategies. In this Application Note we