D. Flemming Hansen

Thrilled to announce our latest work on combining Deep Learning and NMR, FID-Net-PS, which transforms a handful of simple 1H spin-echo NMR spectra into ultra-high resolution pureshift spectra of high sensitivity. doi.org/10.26434/chemr… #NMRchat @UCLLifeSciences @TheCrick

Following the award of ERC and ISF grants, the Frydman and Kuprov groups have joint PhD/postdoc vacancies in Artificial Intelligence Methods in Magnetic Resonance Spectroscopy and Imaging. Email us for further details: lucio.frydman@weizmann.ac.il; ilya.kuprov@weizmann.ac.il

First time we ever made it to News and Views. 😎 doi.org/10.1038/s41557…

This whole machine learning thing does actually work in real life - look what Flemming's group just published science.org/doi/10.1126/sc…

A combined NMR and deep neural network approach for enhancing the spectral resolution of aromatic side chains in proteins @ScienceAdvances 1. This study introduces FID-Net-2, a deep neural network designed to enhance the spectral resolution of aromatic side chains in proteins by transforming standard NMR data into high-resolution 1H-13C correlation maps. 2. By combining advanced NMR experimental designs and machine learning, the method overcomes traditional challenges like multiplet splitting and signal attenuation, significantly improving spectral quality for aromatic residues. 3. FID-Net-2 was trained on synthetic datasets simulating diverse NMR conditions, ensuring robust performance and providing accurate uncertainty estimates for reconstructed spectra. 4. The methodology enables high-resolution mapping of aromatic side chains in medium- to large-sized proteins, such as a 40-kDa maltose-binding protein, which are typically challenging with conventional techniques. 5. The approach demonstrates utility in assigning chemical shifts, analyzing molecular dynamics, and characterizing chemical exchange processes with quantitative accuracy. 6. The development highlights a new paradigm in NMR spectroscopy by tailoring experimental designs specifically for deep learning applications, setting the stage for broader AI-assisted advancements. @DFlemmingHansen 💻Code: github.com/gogulan-k/FID-… 📜Paper: science.org/doi/10.1126/sc… #NMR #DeepLearning #StructuralBiology #Bioinformatics #ProteinDynamics

Tailored NMR experiments combined with a new DNN provide high-resolution spectra of aromatic side chains and accurate uncertainty estimates - enabling quantifications of dynamics and kinetics doi.org/10.1126/sciadv… @ScienceAdvances @gogulan_k @bhu_vaibhav @TheCrick #NMRchat

Apparent C2v symmetry and correlated ?allosteric? motion

@BitValentine @Ilya_Kuprov @RSC_NMRDG AI in NMR is a quite rapidly growing field .. check link below for a recent review doi.org/10.1016/j.str.…

@DFlemmingHansen @Ilya_Kuprov @RSC_NMRDG Sounds like Ilya dropped some serious knowledge at that meeting. AI in NMR? That's next-level stuff

All the cool details that are normally left out ! Excellent tutorial on artificial intelligence in magnetic resonance presented by @Ilya_Kuprov at the @RSC_NMRDG Winter meeting #nmrchat

Happy to share our recent paper titled "Mapping the FF domain folding pathway via structures of transiently populated folding intermediates" is out in @PNAS #NMRchat @TIFRH_buzz @ved_tifrh @y_toyama_nmr @DFlemmingHansen @LEK_Lab pnas.org/doi/10.1073/pn…

BRAVE PEOPLE WANTED for a postdoctoral researcher position and two PhD studentships at the Weizmann Institute of Science in Israel, working on artificial intelligence methods in magnetic resonance and quantum optimal control of spin systems in the research group of Prof Ilya Kuprov. The positions are open to applicants from anywhere in the world. To start the application process, send a CV to ilya.kuprov@weizmann.ac.il

NMRS India mourns the passing of Prof. Anil Kumar, Emeritus Scientist, IISc Bangalore. His contributions to Magnetic Resonance are immense and uncountable. An excellent researcher, teacher, and human being. The MR community has lost a shining gem from India.

With the passing of Alex Pines the world is a bit dimmer today. Alex was a great scientist, but even a greater mentsch. His generosity, empathy and "firgun" were contagious, and turned people from self-centered, into open and caring. May his memory be a blessing יהי זכרו ברוך

Huge congratulations to @alicejpettitt who just passed her PhD viva with flying colours. Very well done Alice on combining NMR and MD with such elegance.

@kjfritzsc @UCLLifeSciences @TheCrick That would be the dream - hope to achieve that one day

@DFlemmingHansen @UCLLifeSciences @TheCrick Or I guess with a big enough training data set, transform your data all the way to connectivity and molecular structure.

Thrilled to announce our latest work on combining Deep Learning and NMR, FID-Net-PS, which transforms a handful of simple 1H spin-echo NMR spectra into ultra-high resolution pureshift spectra of high sensitivity. doi.org/10.26434/chemr… #NMRchat @UCLLifeSciences @TheCrick

Our FREE web NMR spectroscopy software is now online at nmronline.uk! To access ELEMENTS: Please send us your name and professional e-mail address via the Contact Us form. @DFlemmingHansen #CompChem #DrugDiscovery #metabolomics #NMR #NMRChat #NMROnline #spectroscopy

Past & present members of the lab @ICMRBS #ICMRBS2024 Lots of good results here!

Huge congrats 👏👏 to Rina Rosenzweig who has just been awarded this year’s @ICMRBS Founder's Medal for her truly impressive work on using advanced #nmr to elucidate the complex mechanisms of chaperones. @lab_rosenzweig

@ICMRBS Congratulations to Lewis @LEK_Lab for receiving the Akutsu Award! #NMRchat Great to be here in Seoul!