More Like this

1. Hydrogen atom abstraction as a synthetic route to a square planar Co ^II complex with a redox-active tetradentate PNNP ligand

   https://doi.org/10.1039/D4SC03364G  

   Miller, Justin D; Walsh, Mitchell M; Lee, Kyounghoon; Moore, Curtis E; Thomas, Christine M (January 2024, Chemical Science)

   Dehydrogenation of the ligand backbone of a bis(amido)bis(phosphine) Co complex is achieved through hydrogen atom abstraction. The new unsaturated backbone of the tetradentate ligand renders the ligand in the resulting Co complex redox-active. 

   more » « less
2. Protein‐Ligand Structure and Affinity Prediction in CASP16 Using a Geometric Deep Learning Ensemble and Flow Matching

   https://doi.org/10.1002/prot.26827  

   Morehead, Alex; Liu, Jian; Neupane, Pawan; Giri, Nabin; Cheng, Jianlin (April 2025, Proteins: Structure, Function, and Bioinformatics)

   ABSTRACT Predicting the structure of ligands bound to proteins is a foundational problem in modern biotechnology and drug discovery, yet little is known about how to combine the predictions of protein‐ligand structure (poses) produced by the latest deep learning methods to identify the best poses and how to accurately estimate the binding affinity between a protein target and a list of ligand candidates. Further, a blind benchmarking and assessment of protein‐ligand structure and binding affinity prediction is necessary to ensure it generalizes well to new settings. Towards this end, we introduceMULTICOM_ligand, a deep learning‐based protein‐ligand structure and binding affinity prediction ensemble featuring structural consensus ranking for unsupervised pose ranking and a new deep generative flow matching model for joint structure and binding affinity prediction. Notably,MULTICOM_ligand ranked among the top‐5 ligand prediction methods in both protein‐ligand structure prediction and binding affinity prediction in the 16th Critical Assessment of Techniques for Structure Prediction (CASP16), demonstrating its efficacy and utility for real‐world drug discovery efforts. The source code for MULTICOM_ligand is freely available on GitHub. 

   more » « less
3. Facile interconversion of mesitylcopper into a CuMes–Cu ₂ bis(amidinate) triangle and a tetracuprous Möbius strip

   https://doi.org/10.1039/d4cc03935a  

   Dowling, Keri; Kruczyński, Tomasz; Dutta, Sanjay; Le, D_P Ngan; Gozem, Samer; McMillen, Colin D; Bhuvanesh, Nattamai; Stollenz, Michael (October 2024, Chemical Communications)

   A rare cuprous triangle featuring a reactive organocopper site is captured by a new flexible bis(amidinate) ligand from the oligomeric mesitylcopper framework and interconverts with another equivalent of ligand into a tetracuprous Möbius strip. 

   more » « less
4. Metallophilic and Inter‐Ligand Interactions in Diargentous Compounds Bound by a Geometrically Flexible Macrocycle

   https://doi.org/10.1002/ejic.202300335  

   Wang, Qiuran; Gau, Michael R.; Manor, Brian C.; Carroll, Patrick J.; Tomson, Neil C. (July 2023, European Journal of Inorganic Chemistry)

   Abstract A series of mono‐ and di‐nuclear Ag^Icomplexes supported by a flexible macrocyclic ligand are reported. The geometric flexibility of the ligand was found to allow for a range of Ag−Ag interactions in the disilver complexes, depending on the identities of both the ancillary ligand and the counterion. Studies of the solution‐phase dynamic exchange processes for these latter complexes found rapid interconversion through a mechanism that retained the multi‐nuclearity. Quantum Theory of Atoms in Molecules (QTAIM) and Independent Gradient Model based on Hirshfeld partition (IGMH) analyses are used to evaluate the d¹⁰‐d¹⁰interactions between silver centers in the various geometries observed for the solid‐state structures of these complexes, revealing nearly identical Ag−Ag interactions, regardless of the relative geometries of the Ag centers. Instead, a weak, but non‐negligible, inter‐ligand interaction between two isocyanide units may contribute to the folded‐ligand geometry observed in the solid state. 

   more » « less
5. Amplification of impurity upon complex formation: how a 2% ligand impurity lowers the corresponding complex purity to 50%

   https://doi.org/10.1039/C8NJ04176H  

   Liyana Gunawardana, Vageesha W.; Mezei, Gellert (October 2018, New Journal of Chemistry)

   Small amounts of an impurity in a ligand can be greatly amplified upon formation of large metal–organic complexes, exemplified here by the formation of alkyne-functionalized nanojars. We demonstrate that the incorporation of the pyrazole ligand impurity into the nanojar is governed by statistics and does not directly reflect the actual ratio between the ligand and the impurity. 

   more » « less