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I am compiling a list of papers in this fast-developing field that applies #MachineLearning #DeepLearning to #MDSimulation. Keep an eye on this field and you are welcome to contribute by forking and pulling request. github.com/sha256feng/mld…

Save the date! The ⁦TSRC⁩ #MachineLearning and Informatics for Chemistry and Materials workshop will take place, July 27-31 2020! #compchem telluridescience.org/meetings/works…

Temperature-induced ion channel opening is captured structurally! Structures of TRP channel TRPV3 activated by heat in temperature-dependent closed, intermediate and open states suggest that membrane lipids play a critical role in temperature sensing. nature.com/articles/s4159…

Our paper on poses and dynamics of AMPA allosteric inhibitors in the AMPA multydrug resistance factor-like pocket at the water/membrane interface is now published: AMPA Receptor Noncompetitive Inhibitors Occupy a Promiscuous Binding Site pubs.acs.org/doi/full/10.10…

Our paper on the mechanism of temperature sensation by TRP channel TRPV3 in the current issue of NSMB has been recommended on F1000! f1000.com/prime/736778774 nature.com/articles/s4159… @AppuKum74640209

Congratulations to Marc Dämgen ! - paper on the open state of the glycine receptor is out in Structure with open access cell.com/structure/full…

Mechanism of modulation of AMPA receptors by TARP-γ8 jgp.rupress.org/content/early/…

Please Re-tweet: Immediate Postdoc in Membrane Protein Allostery/Drug Binding Free Energy modeling in my group at Carnegie Mellon University crete.chem.cmu.edu. Salary is generous-Pittsburgh is inexpensive and human-friendly place to live. Apply to apply.interfolio.com/72464

Our recent study on nonheme iron enzyme catalyzed epoxidation is online J. Am. Chem. Soc. thanks for excellent contribution from Maria Kurnikova CMU Mellon College of Science, the Chan lab NTUCM ResearchPortal, and the Chang lab NC State Chemistry pubs.acs.org/doi/10.1021/ja…

Learning Molecular Representations for Medicinal Chemistry compchemhighlights.org/2020/05/learni… #compchem

Just vacuumed one yesterday out of my airbnb in San Diego - the first hand experience 🤣 Molecular architecture of black widow spider neurotoxins biorxiv.org/content/10.110…

Structural modeling of peptide toxin–ion channel interactions using RosettaDock will be useful for design of novel peptide-based ion channel modulators. Congrats Diego Lopez Mateos! Sack-Yarov Lab UC Davis Physiology UCD Biophysics Biophysics Student Chapter at UC Davis UC Davis Health onlinelibrary.wiley.com/doi/10.1002/pr…

Room temperature crystallography has shown significant differences in ligand-protein binding compared to cryogenic screens, suggesting temperature is an important consideration for structure-based drug design. elifesciences.org/articles/84632…

Interested in exploring ion channel - ligand interactions ? - dive into our collaborative study on advantages and limitations of using RosettaLigand and GALigandDock methods Biophysics Student Chapter at UC Davis UCD Biophysics Sack-Yarov Lab UC Davis Physiology UC Davis Pharmacology UC Davis Health frontiersin.org/journals/pharm…

To Get Images of This Fast-Acting Brain Protein, Scientists Had to Slow It Down Shanti Pal Gangwar Maria Karela Kirill Nadezhdin Laura Yen Maria Kurnikova cuimc.columbia.edu/news/get-image…

In today's issue of Nature: Kainate receptor channel opening and gating mechanism. Shanti Pal Gangwar Maria Karela Kirill Nadezhdin Laura Yen Maria Kurnikova disq.us/t/4oqzkgx

In current issue of Nature! Plant lectin Concanavalin A helped to open the channel of kainate receptor for the first time! The image is a cover candidate that was not selected by the journal. Shanti Pal Gangwar Maria Karela Kirill Nadezhdin Laura Yen Maria Kurnikova disq.us/t/4oqzkgx

And that's a wrap on the 10th Annual CCPBioSim conference held jointly with MGMS! Thanks to everyone who participated in such a warm, collegiate meeting - on behalf of the organising committee Agnieszka, Natalie & Danny

Molecular mechanism of ligand gating and opening of NMDA receptor disq.us/t/4pyos78