TheoDORE
A package for Theoretical Density, Orbital Relaxation and Exciton analysis
https://theodore-qc.sourceforge.io/index.html
A package for Theoretical Density, Orbital Relaxation and Exciton analysis
https://theodore-qc.sourceforge.io/index.html
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Forwarded from Lets Learn Bio-IT School 🇫🇷🇮🇳
#internationalworkshop #cheminfo #ml #drugdiscovery
International Virtual Workshop ennoscriptd Basic Principles to Advanced techniques: Cheminformatics and MachineLearning in drugdiscovery
Jointly organised by
- NyBerMan Bioinformatics Europe, Orleans, France
- Vellore Institute of Technology, India
- Dr.M.G.R Educational & Research Institute University, India
- Quanta Calculus Pvt Ltd, India
🗓 22-29th April 2023
Workshop Benefits:
- Provided with participation certificate
- Recorded video provided
- Live chat support during off and live sessions
- Tutors who deliver all the sessions have 10+ years of experience in the field.
👨💻Register now at our website
https://bit.ly/3Za1WYc
📚Check for more details in the flyer
https://bit.ly/3Za9KJx
***** First come First served ****
📢«««««««
Channel @llbschool
Forum @letslearnbioinformatics
International Virtual Workshop ennoscriptd Basic Principles to Advanced techniques: Cheminformatics and MachineLearning in drugdiscovery
Jointly organised by
- NyBerMan Bioinformatics Europe, Orleans, France
- Vellore Institute of Technology, India
- Dr.M.G.R Educational & Research Institute University, India
- Quanta Calculus Pvt Ltd, India
🗓 22-29th April 2023
Workshop Benefits:
- Provided with participation certificate
- Recorded video provided
- Live chat support during off and live sessions
- Tutors who deliver all the sessions have 10+ years of experience in the field.
👨💻Register now at our website
https://bit.ly/3Za1WYc
📚Check for more details in the flyer
https://bit.ly/3Za9KJx
***** First come First served ****
📢«««««««
Channel @llbschool
Forum @letslearnbioinformatics
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🔬 SIMPLAIX Workshop: ML for Multiscale Molecular Modeling 🧬
📍 Studio Villa Bosch, Heidelberg
📅 May 2-4, 2023
⏰ Register by March 31
🌟 Speakers: R. Wade, A. Dreuw, F. Gräter, F. Hamprecht, A. Gryn'ova, M. Elstner, P. Friederich, U. Köthe
🔗 https://simplaix-workshop2023.h-its.org/
Join us for an immersive exchange on multiscale simulation & ML in molecular research! #SIMPLAIX #MachineLearning
📍 Studio Villa Bosch, Heidelberg
📅 May 2-4, 2023
⏰ Register by March 31
🌟 Speakers: R. Wade, A. Dreuw, F. Gräter, F. Hamprecht, A. Gryn'ova, M. Elstner, P. Friederich, U. Köthe
🔗 https://simplaix-workshop2023.h-its.org/
Join us for an immersive exchange on multiscale simulation & ML in molecular research! #SIMPLAIX #MachineLearning
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NWCHEM 7.2.0 is available!
There is a new update available for this excellent software (Yeah!!!)
💡Feature list
Solvation module:
* COSMO updates
Gaussian DFT module:
* New functionality: exact two-component relativistic Hamiltonian (X2C)
* New functionality: Auxiliary Density Functional Theory (ADFT) XC method
* New functionality: Resolution of Identity Time-Dependft DFT (RITDFT)
* New DFT XC functionals
- r2SCAN0
- r2scan-D3 and rscan-D3
- n12-sx
- mn15 and mn15-l
- mn12-sx and mm12-l
- revm11
- wb97, wb97-d3 and wb97x
- r2SCAN, r2SCAN-L
Basis set
* added autoaux fitting basis sets to libraries.bse
* new "bse" input option
Go get it: https://github.com/nwchemgit/nwchem/releases/tag/v7.2.0-release
There is a new update available for this excellent software (Yeah!!!)
💡Feature list
Solvation module:
* COSMO updates
Gaussian DFT module:
* New functionality: exact two-component relativistic Hamiltonian (X2C)
* New functionality: Auxiliary Density Functional Theory (ADFT) XC method
* New functionality: Resolution of Identity Time-Dependft DFT (RITDFT)
* New DFT XC functionals
- r2SCAN0
- r2scan-D3 and rscan-D3
- n12-sx
- mn15 and mn15-l
- mn12-sx and mm12-l
- revm11
- wb97, wb97-d3 and wb97x
- r2SCAN, r2SCAN-L
Basis set
* added autoaux fitting basis sets to libraries.bse
* new "bse" input option
Go get it: https://github.com/nwchemgit/nwchem/releases/tag/v7.2.0-release
GitHub
Release NWChem 7.2.0 · nwchemgit/nwchem
The NWChem 7.2.0 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/nwchemgi...
Documentation available at
https://nwchemgit.github.io
Please use the Github Issues feature to file bugs, feedback, etc ... at
https://github.com/nwchemgi...
👍2
Pearson - 1963 - Hard and Soft Acids and Bases2.pdf
982.8 KB
The original Hard and Soft Acids and Bases paper by Pearson - J Am Chem Soc 85, 3533–3539 (1963).
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An 'ecosystem' of tools to boost machine learning-based design of metal–organic frameworks
https://phys.org/news/2023-03-ecosystem-tools-boost-machine-learning-based.html
https://phys.org/news/2023-03-ecosystem-tools-boost-machine-learning-based.html
phys.org
An 'ecosystem' of tools to boost machine learning-based design of metal–organic frameworks
A team of chemists and computer scientists from the Swiss Federal Institute of Technology Lausanne, the University of California and Institut des Sciences et Ingenierie Chimiques, Ecole, have developed ...
The seminal papers that originated B3LYP. Each individual component. 👇👇👇👇
Forwarded from Bioinformatics Forum (Owner)
International Virtual Workshop on Basic Principles to Advanced techniques: Cheminformatics and Machine Learning in Drug Discovery,
🗓Schedule on 22-29 April 2023
Workshop Highlights
- Basics of Linux, File systems, Navigation & File Manipulation
- Introduction to Jupyternotebook & RDKit
- Fundamentals of structural & Cheminformatics
- computer-aided design, Drug design & Virtual screening
- QSAR & molecular Interaction analysis
- Introduction to knime, Molecular fingerprint/denoscriptors & associated file formats
- Introduction to Machine learning concepts
- Creation of machine learning models in KNIME & Jupyter notebook
- Using machine learning with #scikitlearn for the classification of biological activity
Workshop benefits
- Provided with participation certificate
- Recorded videos are provided.
- Live chat support available for all technical queries during off and live sessions
Register now & share it with needy (first come, first served, Limited seats only)
https://forms.gle/RudmDGJWuGXVX63D9
🗓Schedule on 22-29 April 2023
Workshop Highlights
- Basics of Linux, File systems, Navigation & File Manipulation
- Introduction to Jupyternotebook & RDKit
- Fundamentals of structural & Cheminformatics
- computer-aided design, Drug design & Virtual screening
- QSAR & molecular Interaction analysis
- Introduction to knime, Molecular fingerprint/denoscriptors & associated file formats
- Introduction to Machine learning concepts
- Creation of machine learning models in KNIME & Jupyter notebook
- Using machine learning with #scikitlearn for the classification of biological activity
Workshop benefits
- Provided with participation certificate
- Recorded videos are provided.
- Live chat support available for all technical queries during off and live sessions
Register now & share it with needy (first come, first served, Limited seats only)
https://forms.gle/RudmDGJWuGXVX63D9
👍1
RF Diffusion now free and open source – Baker Lab
https://www.bakerlab.org/2023/03/30/rf-diffusion-now-free-and-open-source/
https://www.bakerlab.org/2023/03/30/rf-diffusion-now-free-and-open-source/
👌1
There is a new release of Quantum ESPRESSO
Exciting news for all Quantum ESPRESSO users! The latest version, 7.2, is now available with a range of new features, bug fixes and improvements.
QUANTUM ESPRESSO v.7.2 release notes: https://www.quantum-espresso.org/release-notes/release-notes-QE7-2.html
Exciting news for all Quantum ESPRESSO users! The latest version, 7.2, is now available with a range of new features, bug fixes and improvements.
QUANTUM ESPRESSO v.7.2 release notes: https://www.quantum-espresso.org/release-notes/release-notes-QE7-2.html
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Wang_et_al_2023_Predicting_Biomolecular_Binding_Kinetics_A_Review.pdf
2 MB
Predicting Biomolecular Binding Kinetics: A Review
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