@MKCMU

PhysTech - Pitt - Tel Aviv - Marquette - CMU😀

 Pittsburgh, PA
crete.chem.cmu.edu
Joined February 2009
  • Tweets34
  • Following0
  • Followers94
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Maria Kurnikova retweeted
eLife - the journal@eLife11 Apr 2023
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/8…
modelled molecule binding conformations showing differences between cryogenic and room temperature crystallography screens

ALT modelled molecule binding conformations showing differences between cryogenic and room temperature crystallography screens

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Maria Kurnikova retweeted
Vladimir Y-Y@vyy_sf14 Feb 2023
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! @sackyarov @ucd_physiology @UCD_BPH @bps_students @UCDavisHealth onlinelibrary.wiley.com/doi/…

Structural modeling of peptide toxin–ion channel interactions using RosettaDock

Voltage-gated ion channels play essential physiological roles in action potential generation and propagation. Peptidic toxins from animal venoms target ion channels and provide useful scaffolds for...

onlinelibrary.wiley.com
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Maria Kurnikova retweeted
Vladimir Y-Y@vyy_sf14 Jun 2024
Interested in exploring ion channel - ligand interactions ? - dive into our collaborative study on advantages and limitations of using RosettaLigand and GALigandDock methods @bps_students @UCD_BPH @sackyarov @ucd_physiology @UCDAVISPharmac1 @UCDavisHealth frontiersin.org/journals/pha…

Frontiers | Toward high-resolution modeling of small molecule–ion channel interactions

Ion channels are critical drug targets for a range of pathologies, such as epilepsy, pain, itch, autoimmunity, and cardiac arrhythmias. To develop effective ...

frontiersin.org
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To Get Images of This Fast-Acting Brain Protein, Scientists Had to Slow It Down @shantigangwar @MariaKarela3 @knadezhdinPhD @LauraYen42 @MKCMU cuimc.columbia.edu/news/get-…

To Get Images of This Fast-Acting Brain Protein, Scientists Had to

New images of one of the brain’s fastest-acting proteins—the kainate receptor—are providing critical clues that may lead to targeted therapies for epilepsy and other brain disorders.

cuimc.columbia.edu
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In today's issue of Nature: Kainate receptor channel opening and gating mechanism. @shantigangwar @MariaKarela3 @knadezhdinPhD @LauraYen42 @MKCMU disq.us/t/4oqzkgx
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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. @shantigangwar @MariaKarela3 @knadezhdinPhD @LauraYen42 @MKCMU disq.us/t/4oqzkgx
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Molecular mechanism of ligand gating and opening of NMDA receptor disq.us/t/4pyos78
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Maria Kurnikova retweeted
Cole Group@ColeGroupNCL3 Jul 2024
And that's a wrap on the 10th Annual @ccpbiosim conference held jointly with @MgmsUpdates! Thanks to everyone who participated in such a warm, collegiate meeting - on behalf of the organising committee Agnieszka, Natalie & Danny
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Learning Molecular Representations for Medicinal Chemistry compchemhighlights.org/2020/… #compchem
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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/10.1101/…

Molecular architecture of black widow spider neurotoxins

Latrotoxins (LaTXs) are presynaptic pore-forming neurotoxins found in the venom of Latrodectus spiders. The venom contains a toxic cocktail of seven LaTXs, with one of them targeting vertebrates...

biorxiv.org
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Maria Kurnikova retweeted
Alex Guo@MossbauerLab17 Mar 2020
Our recent study on nonheme iron enzyme catalyzed epoxidation is online @J_A_C_S thanks for excellent contribution from @MKCMU @CmuScience, the Chan lab @ResearchNTUML, and the Chang lab @NCStateChem pubs.acs.org/doi/10.1021/jac…

Epoxidation Catalyzed by the Nonheme Iron(II)- and 2‑Oxoglutarate-Dependent Oxygenase, AsqJ:...

Abstract. Mechanisms of enzymatic epoxidation via oxygen atom transfer (OAT) to an olefin moiety is mainly derived from the studies on thiolate-heme contai

pubs.acs.org
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Maria Kurnikova retweeted
Maria Kurnikova@MKCMU9 Jan 2020
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
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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
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Mechanism of modulation of AMPA receptors by TARP-γ8 jgp.rupress.org/content/earl…
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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/s41594-0… @AppuKum74640209
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Maria Kurnikova retweeted
Shasha Feng@ShashaFeng319 Oct 2019
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/mldl-m…

GitHub - sha256feng/mldl-md-dynamics: A repository of update in molecular dynamics field by recent...

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning. - sha256feng/mldl-md-dynamics

github.com
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Save the date! The ⁦@TellurideSci⁩ #MachineLearning and Informatics for Chemistry and Materials workshop will take place, July 27-31 2020! #compchem telluridescience.org/meeting…
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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/s41594-0…
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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/10.102…

AMPA Receptor Noncompetitive Inhibitors Occupy a Promiscuous Binding Site

Abstract. Noncompetitive inhibitors of AMPA receptors have attracted interest in recent years as antiepileptic drugs. However, their development is hindere

pubs.acs.org
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Happy to contribute to Abraham Nitzan Fershift virtual issue among an esteemed and respected company! Happy Birthday to Abe! A Hierarchical Approach to Predict Conformation-Dependent Histidine Protonation States in Stable and Flexible Proteins pubs.acs.org/doi/full/10.102…
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