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1/2🚨Preprint Alert🚨 We present the Shocker protocol, which allows to mimic the effects of osmotic shocks in #MD sims using #GROMACS. We show it yields realistic shape deformation pathways and works with #CG_Martini and AA FFs. #compchem #biophysics biorxiv.org/cgi/content/sh…

(most of) us, our group at IIT ! Merging comp and exp for catalysis and drug discovery. We love it! Spent one entire afternoon together, going through science and ideas. It was fun, intense and I hope formative for all students and postdocs ! We have such a great job! 🏋️‍♀️

Very happy to announce our software VIAMD for Visual Interactive Analysis of #moleculardynamics in JCIM & JCTC Journals. pubs.acs.org/doi/10.1021/ac… #compchem. VIAMD is available on GitHub github.com/scanberg/viamd

Happy to share that the DeepMainmast paper is out in Nature Methods. A fully automated protein str modeling for cryo-EM map. Can take Alphafold prediction and performs better than AF. nature.com/articles/s4159… Available at kiharalab.org/emsuites/deepm… Server: em.kiharalab.org/algorithm/Deep…

We, the wonderful group for molecular modeling and drug discovery at IIT !!! 🎅🏼🧑‍🎄🎄🎄🎄🎄🎄🎄🎄 cheers 🥂☺️ Science is fun !!!

A group of young and super great scientists IIT !!! Love these meetings! Discussions, lessons, positive tension at times, and always laughs in the end ! #Science is fun! ☺️

A clip from our Davos panel in which Daphne Koller and I talk about the saturation of LLM performance, the exhaustion of text data, and the necessity of using sensory data to get AI systems to understand the world. I make the point that training AI systems to understand the world

We are standing on the cusp of a new era of biology, where the integration of multimodal structural datasets with multiscale physics-based simulation will enable the development of visible, virtual cells. My dream for #COVIDisAirborne Kimberly Prather, Ph.D. & the molecular basis of life

Leveraging Machine Learning-Guided Molecular Simulations Coupled with Experimental Data to Decipher Membrane Binding Mechanisms of ... biorxiv.org/cgi/content/sh… #biorxiv_biophys

New paper out in The Journal of Chemical Physics with Thorben Fröhlking, Valerio Rizzi and Gervasio's Research Group (Protein Dynamics): learning path-like collective variables via a generalized autoencoder performing dimensionality reduction and continuous k-NN to tether the CV to training data pubs.aip.org/aip/jcp/articl… #ml #compchem

New in ACS Publications JCIM & JCTC Journals: Our research combines machine learning & molecular simulations to unveil aminosterol-membrane interactions. Implications for drug delivery, antibiotic development & neurodegenerative disorders. pubs.acs.org/doi/full/10.10…

Interested in MD simulations of #RNA ? Looking for an overview of the advancements and limitations of Force Fields and applications ? Congrats to Stefano Muscat et al! Here our perspective! pubs.acs.org/doi/full/10.10… IIT RNA Flagship at IIT Marco Marcia Jacopo Manigrasso JCIM & JCTC Journals

Our cover art on JCTC! 🎨 Read the full article: doi.org/10.1021/acs.jc… IIT JCIM & JCTC Journals

Super excited to share our latest work on the native in-cell organization of the mitochondrial respiratory chain 🥳 Using cryo-electron tomography🔬, we show how the respiratory complexes (and other complexes) are organized inside native mitochondria!  biorxiv.org/content/10.110…

Thrilled to share our cover on JCTC! 🎉 #MachineLearning + #Moleculardynamics unveils drug-membrane secrets! 🧬💊 This powerful combo is reshaping drug design 🚀 Read the full article: pubs.acs.org/doi/10.1021/ac… JCIM & JCTC Journals

Excited to announce the launch of @InVirtuoLabs, where we're reimagining drug discovery with AI and physics-based simulations. #biotech #pharmatech #medtech #nextgenerationlab #drugdiscovery

Fascinating journey of #JCIM and #JCTC. The current cover aptly reflects the journal's cutting-edge content 😉

Stay in the loop! Follow @InVirtuoLabs for all the last updates and news in #drugdiscovery!

🚀 The 2024 Boldbrain finalists have been chosen! Join us in congratulating the 10 teams that have made it to the final stage of our accelerator: 🔹 Deutelio AG 🔹 FarmAid 🔹 Fima Global Sagl 🔹 GraphSight 🔹 HISOLab 🔹 InVirtuoLabs 🔹 InfinityGen 🔹 ReSportApp 🔹 Snaption Sagl

Over the last two days, our 10 finalists have been immersed in intensive pitch training, fine-tuning their skills for peak performance at the National Jury and the Award Ceremony! Join us on December 4th to discover their projects and cast your vote for your favorite startup!