Combining algorithmic enhancements, refinement of simulation parameters, and optimization of the simulation engine, QUELO 2.3.1 achieved up to a 4x speedup for QUELO-AI simulation compared to the 2.3.0 release. This results in reduced computational expenses and a faster time to solution. Together with advanced runtime scheduling capability, this sets QUELO apart from its competitor.
The core FEP workflow has been significantly enhanced in QUELO 2.3.1. First, a new panel has been added to allow users to inspect the alignment of molecules prior to starting an FEP simulation. Second, users can now modify or merge the perturbation map and post-process data using Network Hysteresis Correction (NHC) analysis. Furthermore, QUELO now provides an option to extend active or completed simulations, enabling users to increase simulation time in case more extensive configurational sampling is necessary.
QUELO 2.3.1 features a new UI designed to dramatically improve the user experience compared to 2.3.0 version. The panel for selecting quantum mechanical (QM) regions has been overhauled to streamline the process. This release is also equipped with cloud resource tracking utilities that visualize current and historical usage levels of the platform. We would like to thank our customers, as many of the new features have been developed in response to their feedback!
