chemchristian.bsky.social - Profile | ThreadSky | a Reddit-style client for Bluesky

happy to say it - our projects are hiring again!

submitted 6 days ago • 0 comments

Water-mediated interactions between glycans are weakly repulsive and unexpectedly long-ranged https://www.biorxiv.org/content/10.1101/2025.02.16.638483v1

submitted 6 days ago • 0 comments

Everything is chaos, but I wanted to share some awesome recent science from the lab that hints at where the future of biomolecular simulation is headed: Foundation simulation models that can be fine-tuned to experimental free energy data to produce systematically more accurate predictions.

submitted 7 days ago • 2 comments

exciting times! Will definitely be trying this out

submitted 9 days ago • 0 comments

#compchem Good read: Markov State Models with Weighted Ensemble Simulation: How to Eliminate the Trajectory Merging Bias #compchemsky #biosky pubs.acs.org/doi/10.1021/...

submitted 13 days ago • 1 comment

🚨Preprint Alert!🚨 #ProteinDesign is advancing rapidly—wouldn't it be great to seamlessly combine design tools to achieve more than what each can do alone?🤔 Here, we introduce AI.zymes: A modular platform for evolutionary #EnzymeDesign.♻️🖥️ biorxiv.org/content/10.1... 1/🧵

submitted 14 days ago • 1 comment

We’re thrilled to announce the launch of Bind Research, the UK’s first not-for-profit Focused Research Organisation, with long-term support from the Department for Science, Innovation and Technology’s Research Ventures Catalyst Programme, industry, and charities.

submitted 16 days ago • 1 comment

We developed a computationally efficient method to predict hot spots driving conformational changes in small molecule sensing proteins. It can easily be generalized to explore allosteric couplings in a wide range of proteins. Code available in the preprint, check it out ! #compchem #compbio

submitted 15 days ago • 0 comments

CDR3 loop conformation, specifically whether the C-terminus is kinked or not, is a major determinants of whether a nanobody-antigen complex is correctly predicted using SOTA protein structure prediction software doi.org/10.1021/acs....

submitted 14 days ago • 0 comments

First new work from @moldynfr.bsky.social and me in collaboration with Sebastian Milster and Joe Dzubiella herein Freiburg: coarse-graining the transport dynamics of particles through responsive media via Langevin equation models. #Chemsky #compchem #softmatter arxiv.org/abs/2501.18484

submitted 27 days ago • 1 comment

Our colleagues in Prague have released a database for molecular biophysics data - mbdb-data.org! 🌍📊 A great step forwards FAIR data in biophysics. 🙌✨ @mosbri.bsky.social

submitted 27 days ago • 1 comment

MSKCC is looking for an AI Drug Discovery Lead to drive collaborations between researchers and pharma/biotech within the Office of Technology Development to accelerate the discovery and development of new therapeutics: www.linkedin.com/jobs/view/41...

submitted 27 days ago • 0 comments

There's just one week until the application period ends for the Frontera Fellowship! Collaborate with experts at the Texas Advanced Computing Center and use the powerful Frontera supercomputer to aid your research. Applications close February 7. Learn more: bit.ly/425QQc7

submitted 26 days ago • 0 comments

The Living Journal of Computational Molecular Science (LiveCoMS) is on BlueSky! Check out our recent blog post on why @livecomsjournal.bsky.social matters to find out more about us: livecomsjournal.org/index.php/li... #compchem #chemsky

submitted 27 days ago • 0 comments

Let’s stop treating "leaving academia" as negative. Scientists train for academia, industry, or what suits them. Industry isn’t an alternative; it’s a choice. In fields like engineering, most PhDs go to industry, and no one calls it "leaving academia." We should train scientists for diverse paths.

submitted 32 days ago • 31 comments

Our newest preprint is out. A PyMOL plugin giving access to a broad suite of high-performance, fast, and easy to use methods for virtual screening (50K molecules/h), docking, analysis of molecular interactions, dynamics, engineering permitting complex workflows.

submitted 34 days ago • 1 comment

Molecular simulations or AI models produce ever larger and more complex datasets. Comparing different conditions to find meaningful patterns is a bottleneck for many projects. We address this with PENSA, a flexible open-source analysis library. Now out in JCP: doi.org/10.1063/5.02... 🧪 #CompChem

submitted 51 days ago • 1 comment

We are excited to announce that the call for the new SciLifeLab PULSE postdoctoral program is now open! This unique program invites talented researchers to propose individually designed projects see : www.scilifelab.se/research/pul.... The deadline for applications is March 31, 2025.

submitted 51 days ago • 0 comments

1/n Some time ago my colleague, excellent cook, and friend Ivan told me: "Cacio e pepe is the recipe that I screw up more often. Let's make a project studying systematically the physics of that sauce". Prepare to get cheesy, I'm glad to share the Cacio e paper preprint: arxiv.org/abs/2501.00536

submitted 54 days ago • 25 comments

Per an email from Google DeepMind: Alphafold 3 is not licensed for academics to use for work that leads to a vaccine (pandemic preparations, anyone?). If structure prediction performance is comparable, people will leave AF3 for competitors with more permissive licenses

submitted 78 days ago • 1 comment

Back by popular demand, I present PPI Prediction Challenge #2. My claim: I AM SKEPTICAL COMPUTATIONAL APPROACHES CAN PREDICT WHETHER TWO PROTEINS INTERACT. Someone prove me wrong (take two). docs.google.com/forms/d/e/1F... 1/n

submitted 78 days ago • 4 comments

While dockers are keep docking (now with diffusion and AI😀), Pat Walters and Ajay Jain show sobering assessment of ‘perceived’ accuracy of such methods! Diffdock shots fired 🔥 The conclusion is totally worth reading in full! #chemsky #compchemsky arxiv.org/abs/2412.02889

submitted 83 days ago • 1 comment

Another onymous, impact neutral review sent off. This time for J Comp Chem proteinsandwavefunctions.blogspot.com/2016/01/writ...

submitted 92 days ago • 0 comments

Quick introduction since things are taking off around here - I’m Isabelle, a researcher in sensorimotor neural prosthetics. My interests include brain computer interfaces, tactile sensation (real and artificial), neurostimulation, and motor intention 🧠🤖

submitted 92 days ago • 2 comments

Do you know of any AI for Drug Discovery skeptics or critical voices here? 🤖💊🤔 Trying to collect a starter pack with people one can follow to avoid being stuck in the #BioAI bubble. Feel free to nominate yourself! #ChemSky #DrugDiscovery #DrugDesign #CompChemSky #MedChem

submitted 97 days ago • 7 comments

Excited to share that we are hiring a Bridge to Faculty Postdoc in Microbiology and Immunology at the University of Illinois Chicago. Please reach out if you have any questions about the program. And please share broadly. uic.csod.com/ux/ats/caree...

submitted 93 days ago • 1 comment

Really fortunate to have had the honor of being featured as part of NVIDIA SC24 special address by Jensen Huang and Ian Buck. This summarizes a lot of the work that is ongoing in the group highlighting the role of LLMs, multi modality and generative AI. youtu.be/eKzNKxWUeCE

submitted 93 days ago • 0 comments

Heyo everyone, I'm Christian, a postdoc at @ramanathanlab.bsky.social. I use computers to study protein dynamics for vaccine design. Look forward to connecting!

submitted 93 days ago • 1 comment