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Revolution of Artificial Intelligence in Computational Chemistry Breakthroughs

*? Cambridge Cheminformatics Meeting - 4 Sep, Hybrid, Free & Open to All*

Dear All,

You are cordially invited to our next Cambridge Cheminformatics Meeting, which has been a staple for over 10 years, usually held four times per year.

Since COVID, these meetings have been conducted in a hybrid format, making them accessible worldwide.

? Event Details:
- Date: 4 September 2024
- Time: 4-5:30 pm UK time
- Location: Cambridge, UK and Virtual (Hybrid

? Join via Zoom: Direct Zoom Registration https://cam-ac-uk.zoom.us/meeting/register/tZMpdeGvrDoqEtO6rNc-gbcU4qFAZU10mZw3
? More Info: Event Series Details https://www.c-inf.net/

Programme:
- Drug Discovery Through a Quantum Lens: Augmenting Traditional Approaches With Physics and AI - David Wright, Kuano
- Automated Patent Chemistry Extraction and Patent SAR Curation in PubChem: A Look at Two Gift Horses - Chris Southan, Honorary Professor, University of Edinburgh
- Exploring Ultra-Large Virtual Libraries with 3D Descriptors: Alternatives for Ligand and Structure-Based Drug Design - Javier Vazquez, Pharmacelera

? Followed by a visit to the Panton Arms!

If you are interested in joining virtually, please use the Zoom registration link above. If you are in Cambridge (UK) on the day, you are welcome to join us at the Cambridge Crystallographic Data Centre (CCDC) on Union Road (no registration necessary), just arrive a bit early to sign in and enjoy a cup of coffee. Join us afterward for the social event!

If you'd like to be added to our Cheminformatics Mailing List, please email Andreas at andreas [] drugdiscovery.net. The list is low-volume (~one email every two months and focused on cheminformatics-related events, vacancies, and resources.

Hope to see many of you in September, either virtually or in person!

Please share with anyone who might be interested!

Best wishes,
Andreas

Zoom

Welcome! You are invited to join a meeting: Cambridge Cheminformatics Meeting, 4 September 2024. After registering, you will receive…

For in-person attendance please come to the CCDC on Union Road, Cambridge - no registration necessary. Please arrive ahead of time to sign in - we also have some food and drink available, and you are welcome to join from ~3.30pm onwards For virtual attendance…

Webinar
Multiscale free energy simulations of biochemical reactions using QMHub
https://www.q-chem.com/webinars/72/

https://www.arturorobertazzi.it/2024/05/graphite-to-diamond-mechanistic-insights-from-molecular-dynamics-simulations/

Arturo Robertazzi

Graphite to Diamond: Mechanistic Insights from Molecular Dynamics Simulations | From Atoms To Words

Diamonds aren't forever; they will eventually turn back into graphite. How does the phase transition from graphite to diamond and back unfold?

? UCSF ChimeraX Version 1.8 Released! ?

? ChimeraX includes user documentation and is free for noncommercial use.
? Download for Windows, Linux, and MacOS here: Download ChimeraX

? Updates since version 1.7 (Dec 2023):
- ? Show worm depictions of attribute values (B-factor, conservation, etc.) using Render by Attribute tool or cartoon byattribute command.
- ? Show attribute values with atomic radii using Render by Attribute or size byattribute.
- ? Select by Attribute graphical interface.
- ? Join Models generalized to any covalent bond (not just peptide).
- ? Show multiple alternate locations simultaneously with altlocs show.
- ? pbond command to create arbitrary pseudobonds.
- ? measure contactarea to report the area of one surface within a cutoff distance of another.
- ? Segmentations tool for interactive manual segmentation in 2D slice views, 3D (desktop), or 3D (VR) can be applied to any volume data, not just medical images; several fixes and ergonomic improvements including icons to assign/deassign mouse and VR hand-controller modes with a single click.
- ⚙️ Set up and analyze batch AlphaFold predictions to search for protein-protein interactions (commands for advanced users who can run ColabFold directly on Linux).

? Support for:
- ? Reading predicted aligned error (PAE) data from AlphaFold 3.
- ? Reading docking results from MOE.
- ? Fetching atomic structures and maps from PDB-REDO.
- ? Fetching/display of PDB NMR-STAR restraints.

For more details, check out the ChimeraX change log: Change Log