Microsoft fixes the Excel feature that was wrecking scientific data - The Verge
https://www.theverge.com/2023/10/21/23926585/microsoft-excel-misreading-dates-human-genes-conversion-fixed
https://www.theverge.com/2023/10/21/23926585/microsoft-excel-misreading-dates-human-genes-conversion-fixed
The Verge
Microsoft fixes the Excel feature that was wrecking scientific data
Scientists can name genes whatever they want now.
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Open Access 🔓
Free energy calculations have great potential to accelerate drug discovery projects by predicting relative protein–ligand binding affinities. But how accurate are these predictions and how accurate can they become? A recent report assesses the state of the art in such calculations and compares it to experimental approaches.
https://www.nature.com/articles/s42004-023-01019-9
Free energy calculations have great potential to accelerate drug discovery projects by predicting relative protein–ligand binding affinities. But how accurate are these predictions and how accurate can they become? A recent report assesses the state of the art in such calculations and compares it to experimental approaches.
https://www.nature.com/articles/s42004-023-01019-9
Nature
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Communications Chemistry - Free energy perturbation (FEP) is a well-recognized computational technique to predict the relative affinities of protein-ligand interactions, however, the exact accuracy...
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Molecular modeling software from NRC Canada
We are pleased to announce the release of executables for several molecular modeling software developed by the Molecular Modeling Team at NRC Canada. These include ProPOSE (protein-protein docking), ADAPT (affinity maturation) and SIE/sietraj (binding affinity prediction). We are also planning the release of additional software in the near future. Free academic licences can be accessed here:
https://mm.nrc-cnrc.gc.ca/
We are pleased to announce the release of executables for several molecular modeling software developed by the Molecular Modeling Team at NRC Canada. These include ProPOSE (protein-protein docking), ADAPT (affinity maturation) and SIE/sietraj (binding affinity prediction). We are also planning the release of additional software in the near future. Free academic licences can be accessed here:
https://mm.nrc-cnrc.gc.ca/
OPEN ACCESS 🔗🔓
*Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions*
https://pubs.acs.org/doi/10.1021/acs.jchemed.2c00837
*Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions*
https://pubs.acs.org/doi/10.1021/acs.jchemed.2c00837
ACS Publications
Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From…
In all fields of chemistry, it has become essential to use quantum chemical calculations and machine learning for explaining and predicting chemical phenomena. However, it is challenging to apply textbook knowledge to practical research. In this study, we…
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‘ChatGPT detector’ catches AI-generated papers with unprecedented accuracy
https://www.nature.com/articles/d41586-023-03479-4
https://www.nature.com/articles/d41586-023-03479-4
Nature
‘ChatGPT detector’ catches AI-generated papers with unprecedented accuracy
Nature - Tool based on machine learning uses features of writing style to distinguish between human and AI authors.
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Training of 1-Trillion Parameter Scientific AI Begins
https://www.hpcwire.com/2023/11/13/training-of-1-trillion-parameter-scientific-ai-begins/
https://www.hpcwire.com/2023/11/13/training-of-1-trillion-parameter-scientific-ai-begins/
HPCwire
Training of 1-Trillion Parameter Scientific AI Begins - HPCwire
A US national lab has started training a massive AI brain that could ultimately become the must-have computing resource for scientific researchers. Argonne National Laboratory (ANL) is creating a generative AI model called AuroraGPT and is pouring a giant…
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Scientists set the stage for quantum chemistry in space on NASA's cold atom lab
https://phys.org/news/2023-11-scientists-stage-quantum-chemistry-space.html
https://phys.org/news/2023-11-scientists-stage-quantum-chemistry-space.html
phys.org
Scientists set the stage for quantum chemistry in space on NASA's cold atom lab
For the first time in space, scientists have produced a mixture of two quantum gases made of two types of atoms. Accomplished with NASA's Cold Atom Laboratory aboard the International Space Station, the ...
A fullerene-like molecule made entirely of metal atoms
https://phys.org/news/2023-11-fullerene-like-molecule-metal-atoms.html
https://phys.org/news/2023-11-fullerene-like-molecule-metal-atoms.html
phys.org
A fullerene-like molecule made entirely of metal atoms
A small team of chemists from Nankai University, Nanjing Tech University and Shanxi University, all in China, working with a colleague from Universidad San Sebastián, in Chile, has, for the first time, ...
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The mechanical side of bonding | Feature | Chemistry World
https://www.chemistryworld.com/features/the-mechanical-side-of-bonding/4018450.article
https://www.chemistryworld.com/features/the-mechanical-side-of-bonding/4018450.article
Chemistry World
The mechanical side of bonding
Synthetic chemists are finally mastering the assembly of interlocked molecules held together by the mechanical bond, find James Mitchell Crow
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Researchers observe a hallmark quantum behavior in bouncing droplets
https://phys.org/news/2023-12-hallmark-quantum-behavior-droplets.html
https://phys.org/news/2023-12-hallmark-quantum-behavior-droplets.html
phys.org
Researchers observe a hallmark quantum behavior in bouncing droplets
In our everyday classical world, what you see is what you get. A ball is just a ball, and when lobbed through the air, its trajectory is straightforward and clear. But if that ball were shrunk to the ...
Quantum Chemistry of Molecule-Surface Adsorption: The 30-Year Struggle To Chemical Accuracy | From Atoms To Words
https://www.arturorobertazzi.it/2023/12/quantum-chemistry-of-molecule-surface-adsorption-the-30-year-struggle-to-chemical-accuracy/
https://www.arturorobertazzi.it/2023/12/quantum-chemistry-of-molecule-surface-adsorption-the-30-year-struggle-to-chemical-accuracy/
Arturo Robertazzi
Quantum Chemistry of Molecule-Surface Adsorption: The 30-Year Struggle To Chemical Accuracy | From Atoms To Words
Theory and experiment battling through three decades: That is the epic tale of quantum chemistry of molecule-surface adsorption.
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How to get a job in quantum computing
https://www.fastcompany.com/90999848/quantum-computing-careers-explained
https://www.fastcompany.com/90999848/quantum-computing-careers-explained
Fast Company
How to get a job in quantum computing
A career in quantum computing can offer engaging work with a high annual salary. Here are some tips to help you land your first job in the field.
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