Results 221 to 230 of about 105,161 (275)

Structural and Dynamic Perturbations in the RyR1 Selectivity Filter Induced by Ala4893 Mutations: Implications for Malignant Hyperthermia and Myopathy. [PDF]

ACS Omega
Taweechat P, Boonamnaj P, Lerttanakij P, Sompornpisut P.   +3 more
europepmc   +1 more source

Catalytic Enantioselective Synthesis of Conformationally Stable C(sp2)−C(sp3) Naphthocoumarin Atropisomers

Advanced Synthesis &Catalysis, Volume 368, Issue 9, 5 May 2026.
The enantioselective synthesis of naphthocoumarin adducts via a tandem organocatalytic 1,4‐addition/decarboxylation delivers excellent control over a newly forged stereocenter and yields configurationally stable synclinal atropisomers. The process features broad substrate scope and scalability, and its structural and mechanistic foundations are ...
M. Chiara Cabua, Davide Moi, Emanuele Cocco, Valentina Onnis, Enrico Podda, David J. Aitken, Armando Carlone, Renzo Luisi, Enrica Tuveri, Drew F. Parsons, Francesco Secci   +10 more
wiley   +1 more source

Assessing conformation validity and rationality of deep learning-generated 3D molecules. [PDF]

Nat Commun
Fan F, Xi B, Meng X, Wang H, Zhang B, Xu Q, Feng W, Gao W, Wang X, Wang Y, Zhang H, Zhou F, Liu Z, Zhou W, Huang B.   +14 more
europepmc   +1 more source

Structural Features and Reaction Profile of an Evolved Unspecific Peroxygenase From Candolleomyces Aberdarensis

Advanced Synthesis &Catalysis, Volume 368, Issue 9, 5 May 2026.
Fungal unspecific peroxygenases (UPOs) are promiscuous heme‐containing enzymes that selectively oxyfuntionalize C‐H bonds. Structural and enzymatic reaction studies of an evolved UPO mutant from Candolleomyces (Psathyrella) aberdarensis (PabUPO‐I) reveal how the heme channel architecture dictates the regioselectivity towards alkanes, fatty acids and ...
Andrea Menés‐Rubio, Angela Fernandez‐Garcia, Miquel A. Galmes‐Ordinas, Patricia Gomez de Santos, Israel Sanchez‐Moreno, Julia Sanz‐Aparicio, Miguel Alcalde   +6 more
wiley   +1 more source

Salt forms of a thioamide: protonation of 1-(2,6-dimethylphenyl)thiourea. [PDF]

Acta Crystallogr C Struct Chem
Donnachie K, Gibson B, Kennedy AR, MacCall C, Reid M.   +4 more
europepmc   +1 more source

Asymmetric Transformations of α,β‐Unsaturated Oxazolidinones Catalyzed by C2‐Symmetric Chiral Iron Triad Complexes

Advanced Synthesis &Catalysis, Volume 368, Issue 9, 5 May 2026.
This review highlights the evolution of highly enantioselective oxazolidinone transformations enabled by C2‐symmetric ligands, with emphasis on chiral iron triad complexes as cost‐effective, environmentally benign alternatives to late‐transition‐metal catalysts.
Arthur David, Thierry Ollevier
wiley   +1 more source

Bridged diheteroaryl-vinylene scaffolds as novel non-fullerene acceptors: a theoretical approach. [PDF]

RSC Adv
Garo J, Nicolini T, Sotiropoulos JM, Raimundo JM.   +3 more
europepmc   +1 more source

Elucidation of the Conformational Rate Processes of the Macrocyclic Lactone (–)‐Nonenolide Through Variable Temperature NMR, Quantum Mechanics, and Molecular Dynamics

European Journal of Organic Chemistry, Volume 29, Issue 17, 5 May 2026.
The conformational rate processes that influence the NMR spectra of the ten‐membered lactone (–)‐nonenolide are elucidated using VT‐NMR, QM calculations and MD simulations. Reorientation of the alkene moiety with respect to the ring is identified as the slow exchange process.
Ingso Limbu, Liam R. Hunt, Daniel P. Furkert, Margaret A. Brimble, Mary J. Garson, Elizabeth H. Krenske   +5 more
wiley   +1 more source

The Role of Noncovalent Interactions in the Infrared Spectra of Lignin Model Compounds: A DFT Study. [PDF]

Molecules
Rusydi F, Boli LSP, Adilina IB, Cahyanto WT, Parker SF, Oemry F.   +5 more
europepmc   +1 more source

Improving Protein Structure Determination by Integrating Ensemble-Driven Molecular Dynamics with Chemical Shift-Based Restraints. [PDF]

J Chem Inf Model
Gadanecz M, Fazekas Z, Menyhárd DK, Perczel A.   +3 more
europepmc   +1 more source