How can we extract unbiased transition rates from ligand-unbinding Random Acceleration MD (RAMD) simulations? Our new paper lays out the theoretical framework behind RAMD. Take a look! doi.org/10.1063/5.0309358 with Benoit Roux @ywding666 & Alessia Ghidini #MD #drugdiscovery

Bank Transfer Details: * Account Holder: Anjumoni Begum * Bank: State Bank of India * Account No: 41026101426 * IFSC:SBIN0007390

📢 Postdoc opportunity | NPDF applicants I can host up to 2 postdoctoral researchers in my group at IIT Gandhinagar. If you are planning to apply for the National Postdoctoral Fellowship (NPDF) and looking for a host, please consider reaching out. #Postdoc #NPDF

Looking to host a new postdoc who would like to submit a NPDF proposal (anrfonline.in/ANRF/npdf?Home…) on computational biophysics and Machine learning. Interested candidates can reach out via email with CV.

This is another compelling example of how purely curiosity-driven science for science's sake can become useful after many years. Thanks, @kvijayraghavan, for bringing this brilliant article by @curiouswavefn to our attention. medchemash.substack.com/p/th…

🚨 We’re Hiring! 🚨 @ASU_SMS Singharoy Lab is looking for an Applied Deep Learning Research Engineer to develop next-gen AI models for protein functional prediction. If you love building new deep learning architectures, pushing boundaries in model design, and collaborating with scientists across disciplines—this is for you. 🧬🤖 Job Description: Potential applicants are expected to develop and train novel Deep Learning models for protein functional prediction. Minimum Requirements: • BS/MS in CS, Math, or Applied Math • 1–2 yrs experience in developing novel DL frameworks (new layers, losses, preprocessing pipelines) • Or experience adapting architectures across domains (e.g., vision → biological data) • Or industry experience validating proprietary models for runtime optimization • Strong experience with PyTorch / TensorFlow / JAX • Collaborative mindset with non-CS researchers Bonus Points: • PhD in CS/Math/Applied Math • Strong math foundation (vector analysis, graph theory) • First-author papers at ICML / NeurIPS / ICLR • Experience in protein structure/function prediction 💰 Compensation: Commensurate with experience 📩 Apply: Send your CV to crajarig@asu.edu #MachineLearning #DeepLearning #AIJobs #ResearchEngineer #ComputationalBiology #Bioinformatics #ProteinModeling #MLResearch #NeuralNetworks #PyTorch #TensorFlow #JAX #AIForScience #STEMJobs #ASU #ArizonaStateUniversity

🌟 PhD Opportunities at Arizona State University! 🌟 Know students still deciding on grad school? @ASU’s School of Molecular Sciences (@ASU_SMS) is still accepting applications for Chemistry and Biochemistry PhD programs — deadline: Jan 1, 2026. 💰 Guaranteed financial support for all admitted students 🔬 50 research groups spanning chemical ecology → chemical physics ✨ Students from diverse scientific backgrounds encouraged to apply! Learn more & apply: General: sms.asu.edu/graduate-study Chemistry PhD: sms.asu.edu/Graduate-Study/C… Biochemistry PhD: sms.asu.edu/Graduate-Study/B… Help spread the word! 🚀 #ChemTwitter #BiochemTwitter #GradSchool #PhDPositions #PhDOpportunity #AcademicTwitter #STEMEducation #Chemistry #Biochemistry #ResearchOpportunities #ASU #ArizonaStateUniversity

Our team @snbkol introduces PathGennie (just published in @JCIM_JCTC), a fast and unbiased computational framework for uncovering rare molecular events such as drug unbinding and protein folding. Instead of using any biased forces or elevated temperatures, PathGennie launches ultrashort unbiased MD trajectories and selectively propagates only those that show real progress toward the transition. This lets us generate complete rare-event pathways in just 10–100 ps, while preserving true molecular dynamics. Full credit goes to my PhD student Dibyendu Maity @MAITYDIBYENDU99 for formulating and implementing the PathGennie code. Thanks to @ANRFIndia for funding. ✨ Key Highlights: • Identified 7 distinct unbinding routes for benzene from T4 lysozyme • Recovered all major exit pathways for imatinib from Abl kinase within a handful of attempts • Captured folding/unfolding pathways of Trp-cage and Protein G that align with minimum free-energy paths • Weighted Ensemble (WE) simulations converge 3–4× faster when initialised with PathGennie-generated pathways • Path finding works even with suboptimal CVs 🔗 Try our code: github.com/TeamSuman/PathGen… 📄 Read the paper: pubs.acs.org/doi/10.1021/acs… #CompChem #RareEvent #EnhancedSampling #MolecularDynamics #PathSampling #DrugDiscovery

A Harvard student told me something I can't stop thinking about. When they go to the library, every single screen has ChatGPT open. Homework that used to take hours now takes minutes. But then they talk to alums who say entry-level roles are basically gone. The jobs they planned their entire college trajectory around don't exist anymore. AI made homework easier but made proving you deserve a job exponentially harder.

Fractal-like Self-Assembly in Citrate Synthase: Delineating Growth Patterns with Coarse-Grained Simulations | The Journal of Physical Chemistry B pubs.acs.org/doi/full/10.102… Cryo-EM hints at Sierpinski-like patterns in an enzyme. Computations indicate why the growth must be limited.

Boosting Biophysical Analysis Biophysical Soar With Machine Learning Models: Join the Cross-Talk on Friday, October 10th at the @BiophysicalSoc afiiliated event! @iiserkol @dbsiiserkol Register within September 25th. Follow us here: sites.google.com/view/mced-i… Retweets appreciated!

I’m hiring a postdoc! Would love someone with in vitro experience but it’s not necessary, jobs.okstate.edu/jobs/postdo…

The Klem Lab at LSU is hiring a postdoctoral researcher in computational biochemistry! Application info: klem-research-group.github.i… ♻️ Please share with anyone who might be interested! #chemjobs #postdoc #compchem #biochemistry #enzymes

Please RT! I have 2 postdoctoral positions in my lab @BRFAA_IIBEAA to work on MD sims for protein allostery, cryptic pocket identification, CADD/FEP. Knowledge in coarse-grained MD is a plus. More info: linkedin.com/hiring/jobs/424…. Send me an email with your CV if interested!

Please RT. Thanks

Join us in NYC as a graduate student intern @PrescientDesign, @genentech this summer to work on fundamental research in 3D generative models, with applications to protein design! Apply directly, and please share with anyone who may be interested! Link below 👇👇

It's out! pubs.rsc.org/en/Content/Arti… This is your entry door to understand how LLMs and LLM-based agents have been used in chemistry! Thanks to @andrewwhite01 and @DrChrisCollison for collaborating on putting this ~570 references review together! 🎉

POSTDOC IN MOL SIMULATIONS AND AI Open position in my group, apply here: iit.taleo.net/careersection/… Looking for motivated candidates. 👍💪🥇

#JobOpening The group is looking for *2 new graduate students* in Computational Biophysics (QM/MM; MD; informatics, systems biology broadly defined) for start in the Fall, 2025. Plz apply to @ASU_SMS, and prompt us in your app. RT & mail me app directly !

Are you excited about finding out how new proteins emerge and evolve? So are we! Come join us in beautiful Lund! 2 year computational postdoc, in collaboration with Marie Skepö. Submit your application by December 31st for full consideration. drive.google.com/file/d/1AJI…