May 2020 newsletter
Flare™ V4 release: Smarter and faster FEP calculations, new and improved force fields, improved Dynamics analysis tools Join Giovanna Tedesco, ...
Giovanna Tedesco introduces the new science and functionality in Flare V2, including: Electrostatic ComplementarityTM, enhanced protein surface coloring, ensemble docking, enhanced ligand-design functionality, Python API.
The Python API in Flare enables both high-level access to scientific functionality with the aim to automate tasks, and low-level access to the graphical user interface and internal processes, thus enabling the implementation of own algorithms and customization of the interfaces through addition of user-defined controls. Paolo Tosco describes the different ways to deal with Python code in Flare, ranging from plain execution of Python scripts through the interpreter to the highly interactive Jupyter QtConsole and Notebooks.
Paolo Tosco captures the highlights of talks he found most inspiring at the 11th International Conference on Chemical Structures, even though the list could indeed be much longer.
The excellent feedback from delegates who attended the Cresset User Group Meeting last week reflect our own view that this was an excellent forum for great science and collaborative discussion in a wonderful atmosphere. Thanks are extended to the speakers and exhibitors who contributed to the meeting and who have given permission for us to share their presentations.
Date for your diary: Cresset User Group Meeting 2019 on 19-20 June, Cambridge, UK.