#OEA_highlight Overcoming challenges in InP-based quantum dots: from nucleation mechanisms to high-performance quantum dot light-emitting diodes doi.org/10.29026/oea... by Prof. #Fei_Chen @HenanUniversity #Chunhe_Yang #Aiwei_Tang @bjtu1896 #quantum_dot #QDs #ligand
#light_emitting_diode #LED
Beyond Affinity: A Benchmark of 1D, 2D, and 3D Methods Reveals Critical Trade-offs in Structure-B...
Kangyu Zheng, Kai Zhang, Jiale Tan et al.
Action editor: Markus Heinonen
https://openreview.net/forum?id=gaTwx1rzCw
#ligand #docking #pharmaceutical
Collaborator R. Amin in #ACS #Nanoscience #AU (@ACSPublications): Kinetically-controlled #morphologies of #magnetic #nanoparticles through #ligand and #precursor #chemistry
ACS Nanoscience Au 6, 68-85 (2026)
doi.org/10.1021/acsn...
REVIEW: Nuclear receptor coregulator interactions: beyond the switch
By F. Nafrisha Cassim Bawa and Mitchell Lazar
➡️ https://genesdev.cshlp.org/content/40/3-4/146.full
University of Pennsylvania
#nuclearreceptor #transcription #ligand #coactivator #corepressor
We are proud to join #LIGAND-AI, an @ihieurope.bsky.social initiative uniting global partners to advance AI drug discovery through open science. The consortium will create large datasets of protein–ligand interactions to develop AI models for thousands of human proteins.
https://bit.ly/3NlGcIX
Speaking of #allostery: What happens when you mutate the #CannabinoidReceptor (CB1) in silico with a single-point mutation?
Find out👉: doi.org/10.1021/acso...
Spoiler😉: The F237L mutation mimics #allosteric #ligand effects, globally altering #receptor conformations and hindering activation
#GPCR
LABind: identifying protein binding ligand-aware sites via learning interactions between ligand and protein #molecularmodeling #modeling #labind #bindingsite #protein #ligand #prediction
PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Docking #protein #ligand #docking #deeplearning #machinelearning #posex #artificialintelligence
synthesis, absorption and emission spectrum, photoluminescence decay of a manganese(I) complex
From sub-picoseconds to 190 nanoseconds! Replacing #iron (II) by #manganese (I) gives record excited state lifetime. The paper in @natcomms.nature.com reports #coherence, #photoluminescence and excited state #electrontransfer. #earth-abundant metal plus simple #carbene #ligand. rdcu.be/eBWsL
Pathway-Centric Visualization of Cell-Cell Communication in Single-Cell Transcriptomics Data
#singlecell #dataviz #ligand #receptor #transcriptomics 🧪
doi.org/10.1101/2025...
Now possible: highly efficient and enantioselective #hydrogenation of tetrasubstituted olefins through ingenious #ligand design beautifully wrapped up by #MontseDieguez @urv.cat #eucomc2025 #keynotelecture
Exploring unique L-shape N-heterobicyclic #carbene #ligand scaffolds with #VincentCesar @lcc-cnrs.bsky.social #icomc2025 #keynote lecture
prescient-design/StrainRelief: calculate the ligand strain of uncharged docked poses with different force fields #molecularmodeling #ligand #strain #energy #conformation #rdkit #strainrelief
New code for evaluating ligand strain calculation #molecularmodeling #ligand #strain #energy #conformation #rdkit #strainrelief
Qin et al. synthesized novel #organic-inorganic hybrids by using #HfCl4 and #organic #ligand #1H-pyrrole-2, 5-dicarboxylic acid via a simple #hydrothermal method
DOI: 10.1016/j.jobab.2021.04.006
sciencedirect.com/science/arti...
Additionally, users can #submit their protein-ligand complexes in #PDB or #mmCIF formats. Results are visualised in our server using #Chart.js and #3Dmol.js, offering data about #ligand #superposition, #contacts, #conservation, missense #variation, solvent #accessibility and likelihood of #function.
An image of a single lipid nanoparticles, in 2 SMLM channels for surface reagent and targeting ligand and a diffraction-limited image of RNA cargo.
It's #FluoresenceFriday and today we have a a single #LipidNanoParticle ( #LNP ), taken with our #LNPProfiler and #AutoLNP using the #Nanoimager: 2 #SMLM channels #PanLNP in magenta and #ligand in yellow, and diffraction-limited #RNA cargo in cyan.
Read our blog post on LNP ligand: t.co/B5L80p6TfR
In the montage here we have a #SuperResolution #SMLM image of #PanLNP in magenta and #ligand in yellow, and a diffraction-limited image of #NucleicAcids in cyan. When overlayed together, scientists can immediately see what fraction of their LNPs actually carry both RNA cargo and targeting ligand.
3. And finally using this set of data to carry out the largest #independent #benchmark of #ligand #site #prediction to date, evaluating the performance of 13 canonical ligand site prediction methods and 15 novel variants!
Ligand site prediction benchmark: doi.org/10.1186/s133...
I talked about multiple projects:
1. Novel methods to #define #ligand #sites from protein-ligand interactions and #characterise them using #conservation, #variation and #solvent #accessibility
🔗 Fragment screening sites analysis: doi.org/10.1038/s420...
Check out our latest review in @cp-trendsmicrobiol.bsky.social on #ligand #sensing and #evolution of bacterial transmembrane #receptors. @krelllaboratory.bsky.social @eli-monteagudo.bsky.social @gavirius.bsky.social @jouline.bsky.social @csicdivulga.bsky.social
t.co/TQTv7L3xej
A database for large-scale docking and experimental results #modeling #protein #ligand #interaction #prediction #smallmolecules #vhts #gigascale #docking
The impact of Library Size and Scale of Testing on Virtual Screening #modeling #protein #ligand #interaction #prediction #smallmolecules #vhts #gigascale #docking
An Aggregation Advisor for Ligand Discovery #modeling #protein #ligand #interaction #prediction #smallmolecules #vhts #gigascale #docking
Virtual screening. Validated. #modeling #protein #ligand #interaction #prediction #smallmolecules #vhts #gigascale #docking
Have protein-ligand co-folding methods moved beyond memorisation? #drugdesign #folding #protein #ligand #smallmolecules #structure #prediction #deeplearning #benchmark #docking #runsposes #alphafold3 #protenix
SciTech Chronicles. . . . . . . . .Mar 5th, 2025
bit.ly/stc030525
#cornea #epithelial #transplantation #18-months #sunspot #earthquake #Prediction #tectonic #hydrosilylation #platinum #silicon #ligand #AI #entanglement #communication #photons #LiDAR #Autonomous #Farming #odometry
#LIGYSIS avoids this by aggregating #unique biologically #relevant protein-ligand interactions #across #structures, thus representing the most #complete protein-ligand binding dataset to date.
We propose LIGYSIS as a new #benchmark #dataset for #ligand binding #site #prediction.
Using #asymmetric units instead of #biological #assemblies to #benchmark #ligand binding #site #prediction tools can result in protein-ligand #interface #redundancy.
This is the case for PDB: 1QJY (Redundancy = 14x).
This can lead to #inflated #precision and #recall of a method.
