Open Access
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505550/
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505550/
PubMed Central (PMC)
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT denoscriptors such as the electronegativity, hardness, softness…
❤7👍2
Webinar
Multiscale free energy simulations of biochemical reactions using QMHub
https://www.q-chem.com/webinars/72/
Multiscale free energy simulations of biochemical reactions using QMHub
https://www.q-chem.com/webinars/72/
🌐 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 Denoscriptors: 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
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 Denoscriptors: 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…
For virtual attendance…
👍5
The computational cost of DFT calculations typically scales as O(N^3), where N represents the number of atoms or electrons, imposing a practical limit on the system size. What is the maximum number of atoms you have successfully handled? (no PBC allowed)
Anonymous Poll
11%
Never more than 30
20%
More than 50
15%
more than 100
13%
More than 150
12%
More than 200
10%
More than 300
18%
More than 400
🚀 New Release Announcement: NWChem 7.2.3 is Now Available!
We are excited to announce the release of NWChem 7.2.3 with several new features and improvements:
🔹 Element Support Extended: Now includes support for elements up to Z=120.
🔹 IMOM Added: The Initial Maximum Overlap Method (IMOM) is now implemented.
🔹 Build System Updates: Reworked makefile structure for compatibility with GNU make 4.4.
🔹 Python Interface Fixes: Enhanced stability and functionality for Python integrations.
🔹 Improved Cleanup: No need for USE_MPI during make clean.
🔹 Compiler Compatibility: Updated compiler support for improved performance and compatibility.
🔹 TDDFT Bug Fix: Resolved issue with VEM in TDDFT calculations.
🔹 Localization Updates: Enhancements for IBO and Pipek-Mezey localization methods.
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release
We are excited to announce the release of NWChem 7.2.3 with several new features and improvements:
🔹 Element Support Extended: Now includes support for elements up to Z=120.
🔹 IMOM Added: The Initial Maximum Overlap Method (IMOM) is now implemented.
🔹 Build System Updates: Reworked makefile structure for compatibility with GNU make 4.4.
🔹 Python Interface Fixes: Enhanced stability and functionality for Python integrations.
🔹 Improved Cleanup: No need for USE_MPI during make clean.
🔹 Compiler Compatibility: Updated compiler support for improved performance and compatibility.
🔹 TDDFT Bug Fix: Resolved issue with VEM in TDDFT calculations.
🔹 Localization Updates: Enhancements for IBO and Pipek-Mezey localization methods.
https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release
GitHub
Release NWChem 7.2.3 · nwchemgit/nwchem
The NWChem 7.2.3 release is now available.
Documentation available at
https://nwchemgit.github.io/
Please use the Github Issues feature to file bugs, feedback, etc ... at
https://github.com/nwchemg...
Documentation available at
https://nwchemgit.github.io/
Please use the Github Issues feature to file bugs, feedback, etc ... at
https://github.com/nwchemg...
🔥4👍2
Which of the following is a key difference between the PBE and PBEsol (PBE for solids) exchange-correlation functionals regarding their treatment of the gradient expansion?
Anonymous Quiz
23%
PBEsol includes higher-order gradient terms neglected in PBE.
11%
PBEsol adjusts parameters to improve surface energies by enhancing exchange.
18%
PBEsol restores the second-order gradient expansion for exchange over PBE's design.
17%
PBEsol modifies the correlation functional to include van der Waals interactions.
30%
PBEsol introduces empirical parameters to fit solid-state properties.