#machinelearning field is moving so fast we have to update! Future of #directedevolution #proteinengineering.

High Throughput Virtual Screening of 200 Billion Molecular Solar Heat Battery Candidates by Jan Jensen (Jan Jensen (janhjensen.bsky.social)) & co-workers doi.org/10.26434/chemr… #ChemRxivSAB #compchem

This breaks my heart. Please stop using poisons. #P47 was a worthy cat.

News & Views: Research published in Nature describes how core biological-like metabolic pathways can be recapitulated from the simple products of CO2 reduction in the presence of iron. This hints at the beginnings of metabolic cycles on prebiotic earth. go.nature.com/2VL5aVq

About a year ago I ordered a used copy off of Amazon. Little did I know, the book I bought was signed by Wolfram himself! 😄

Wasn't expecting to see Siraj Raval on Lex Fridman's AI podcast! youtu.be/-HwZR4zapqM

Use your data science smarts to make big predictions at a molecular level! ⚛ In our newest competition you'll measure the magnetic interactions between a pair of atoms for a chance to win part of a $30,000 prize. Get started now: ow.ly/LrIB50uso3K

Well, this is super-cool. Using a CNN to learn materials properties and infer formation enthalpy with DFT precision. Basically treats the composition as an image on the grid of the periodic table - neat! Published in Chemical Science (link: pubs.rsc.org/en/content/art…)

This is probably the most fascinating molecular dynamics simulation I have ever seen ... credit to Dr. Chris Spronk and Spronk Studio channel: youtube.com/user/spronk3ds… 👏 Protein Symmetry Protein Data Bank Dave Grawoig, Ph.D. #dynamics #protein #structure #simulation #biochemistry #timelapse

The human gut #microbiome never ceases to amaze me. Now a discovery of a bacterium that coverts Type A or B blood to type O, with big implications for blood transfusion. nature.com/articles/s4156… Nature Microbiology by Peter Rahfeld Steven Withers and colleagues University of British Columbia

I’m always amazed by the disconnect between what we see in the news and the reality of the world around us. As my late friend Hans Rosling would say, we must fight the fear instinct that distorts our perspective: b-gat.es/2WvUqqp

As an undergraduate in Dr. Lill's lab, I have learned an unbelievable amount in the past two years! He's opened many new doors for me and has given me the opportunity to work on fun and interesting projects. I wish him all the best in his future!

I can’t like this enough

Stay tuned, likely tomorrow, for a super exciting announcement of new protein-ligand binding challenges. There will be the opportunity to predict new compounds and get them tested experimentally! #compchem

Wow! The first atomic-scale computational model of an entire cellular organelle! 136 million atoms! It simulated photosynthesis! This is the late Klaus Schulten's legacy, carried on by colleagues at CPLC and Beckman, guided by Physics Prof Alek Aksimentiev buff.ly/33PviPP

Researchers from CompPharmBasel use density maps for hydration site occupancy to train a convolutional neural network in order to predict protein-ligand binding more accurately compared to common scoring functions nature.com/articles/s4200…

I'm so proud to be a part of our latest (and my second) paper, published today in Communications Chemistry! Congratulations to the rest of the team nature.com/articles/s4200… #compchem

Nice application gnina (github.com/gnina) to improving scoring using hydration analysis.

I am happy to share our labs (CompPharmBasel) latest publication... Accurate Sampling of Macromolecular Conformations Using Adaptive Deep Learning and Coarse-Grained Representation pubs.acs.org/doi/full/10.10… #compchem #drugdiscovery #machinelearning #deeplearning

Accurate Sampling of Macromolecular Conformations Using Adaptive #DeepLearning and Coarse-Grained Representation #MolecularModelling pubs.acs.org/doi/10.1021/ac… Matt CompPharmBasel #current_issue #JCIM #MachineLearning