Mandar Kulkarni @mandar5335

Computational chemist Singapore Joined June 2016

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Alessandra Magistrato @Magistrato_Lab

5 months ago

We're still accepting applications for poster presentations at the CECAM conference "RNA We're still We are sill accepting applications for poster presentation at 'RNA Modelling Across Scales" conference. Apply now: cecam.org/workshop-detai… Organized with @BussiGio @devivo_marco

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Das Lab @RDasLab

6 months ago

Today we launched the Stanford RNA 3D Folding challenge! @kaggle @StanfordMed @HHMINEWS kaggle.com/c/stanford-rna… (1/N)

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pen(Taka) @iwatobipen

a year ago

Open source structure preparation package for small molecule virtual screening #RDKit #OSS #Cheminformatics iwatobipen.wordpress.com/2024/07/20/ope…

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Das Lab @RDasLab

a year ago

Calling the #moleculardynamics community – first CASP target ever for predicting water (ensembles) around a macromolecule: predictioncenter.org/casp16/target.… Will be evaluated by direct comparison to #cryoEM on the Tetrahymena ribozyme #RNA!

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Olexandr Isayev 🇺🇦🇺🇸 @olexandr

a year ago

Synthetic chemists looking at AI de novo generated molecules 🤖#compchem

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non aesthetic things @PicturesFoIder

a year ago

How religion spread around the world

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Min Choi @minchoi

a year ago

AI will disrupt Hollywood (Part 41) From music videos, short films, commercials, and claymation, AI creativity never stops. 10 examples:

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Min Choi @minchoi

a year ago

It's only been just over a week since OpenAI dropped GPT-4o. And people can't stop getting creative with it. 10 wild examples:

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Das Lab @RDasLab

a year ago

#CASP16 has begun! First #RNA target R1203 is available for 3D structure prediction. It's an important regulatory element in HIV. Will #deeplearning outperform humans? predictioncenter.org/casp16/targetl…

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Rommie Amaro @RommieAmaro

a year ago

🚨 APOBEC3B (A3B) is a major source of🧬mutation in cancer The active site is like Teflon (not much binds) BUT @Ozlem__Dmr discovered a druggable allosteric site 👀 Experiments by @DanHarki @_ChemKat @HarrisLabUTHSA 💪 biorxiv.org/content/10.110…

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Zoe Cournia @zoecournia

a year ago

New competition to develop machine learning (ML) models to predict the binding affinity of small molecules to specific protein targets using the Big Encoded Library for Chemical Assessment (BELKA). With prizes! Deadline 9 July 2024. #drugdesign kaggle.com/competitions/l…

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Machine Learning in Chemistry @ML_Chem

a year ago

Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

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Jan Kosinski @jankosinski

a year ago

Here is a AlphaFold/ColabFold tutorial we have recently presented - from basic to more advanced usage, enforcing alternative conformations, modeling interactions, and analysis with ChimeraX and PICKLUSTER. Maybe you find it helpful 🎓 ! Commenting enabled in the doc so feel free…

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Michael Skinnider @skinniderlab

a year ago

Very happy to share this work testing a widespread assumption in chemical AI and showing that invalid SMILES are a feature, not a bug: nature.com/articles/s4225…

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Machine Learning in Chemistry @ML_Chem

2 years ago

Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials. (arXiv:2401.16062v1 [physics.chem-ph]) #machinelearning #compchem arxiv.org/abs/2401.16062

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Keith Hornberger @KRHornberger

2 years ago

Jensen Huang’s comments from JPM24 are now summarized in a Nvidia blog post. He doubles down on exactly the kinds of things that I’ve been cautioning are wildly optimistic. More below. 👇🏽 1/

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Julia Bauman @JuliaBauman2

2 years ago

Discovery of a new class of antibiotic using AI, shown to be effective against MRSA in mice! Incredibly cool work from Jim Collins’s lab at @MIT in @Nature

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Keith Hornberger @KRHornberger

2 years ago

There’s a frequent perception among recent entrants to drug discovery world that if we could just find drug candidates faster, this will be a useful accelerant to the overall process. The issue is: this thinking is mostly (but not entirely) incorrect. 🧵 1/

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Living Journal of Computational Molecular Science @livecomsj

2 years ago

And we also have a new suite of tutorials for getting started with the BioSimSpace framework for interoperable biomolecular simulations; this comes with a big set of example notebooks. livecomsjournal.org/index.php/live… #compchem

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Massimo @Rainmaker1973

2 years ago

71% of the Earth's surface is water-covered, and this sounds like a lot of water. But only 0.12% of Earth's total volume is liquid water. Look at this chart. The largest sphere represents all of Earth's water. Its diameter is about 860 miles and has a volume of about…