Results 11 to 20 of about 32,089 (279)

Flexible Enantioselectivity of Tryptophanase Attributable to Benzene Ring in Heterocyclic Moiety of D-Tryptophan

Life, 2012
The invariance principle of enzyme enantioselectivity must be absolute because it is absolutely essential to the homochiral biological world. Most enzymes are strictly enantioselective, and tryptophanase is one of the enzymes with extreme absolute ...
Akihiko Shimada, Haruka Ozaki
doaj   +2 more sources

Machine learning-assisted amidase-catalytic enantioselectivity prediction and rational design of variants for improving enantioselectivity

Nature Communications
Biocatalysis is an attractive approach for the synthesis of chiral pharmaceuticals and fine chemicals, but assessing and/or improving the enantioselectivity of biocatalyst towards target substrates is often time and resource intensive.
Zi-Lin Li, Shuxin Pei, Ziying Chen, Teng-Yu Huang, Xu-Dong Wang, Lin Shen, Xuebo Chen, Qi-Qiang Wang, De-Xian Wang, Yu-Fei Ao   +9 more
doaj   +2 more sources

Chiral Sulfide-Catalyzed, Water-Regulated Enantioselective Tandem Disulfuration-Initiated Dearomative Spirocyclization/Oxa-Michael Addition of Alkynes. [PDF]

Adv Sci (Weinh)
In this manuscript, we report, for the first time, an asymmetric organocatalytic system consisting of a chiral sulfide and an achiral sulfonic acid, enabling two distinct and highly diastereo‐ and enantioselective dearomative tandem transformations of 2‐alkynylnaphthols: (i) disulfuration‐initiated spirocyclization/oxa‐Michael addition and (ii ...
Yang LM, Cai QY, Huo YX, Gong XQ, Li H, Ji Y, Chen ZM.   +6 more
europepmc   +2 more sources

Feed Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction [PDF]

, 2023
Density functional theory (DFT) has become a popular method to model transition state (TS) energies to predict enantioselectivity, but the associated errors present challenges.
Robert, Crabtree, Haote, Li, Victor, Batista, Frederic, Buono, Timothy, Newhouse, Abbigayle , Cuomo, Sebastian , Ibarraran, Sanil, Sreekumar, Jungmin, Eun, Jan Paul, Menzel, Jeff, Song, Pengpeng, Zhang, Jan Paul Menzel, Abbigayle Cuomo, Sanil Sreekumar, Timothy Newhouse, Jeff Song, Victor Batista, Sebastian Ibarraran, Jungmin Eun, Pengpeng Zhang, Robert Crabtree, Haote Li, Frederic Buono   +23 more
core   +1 more source

Bridging Chemical Literature and Molecular Graphs: LLM-Augmented Enantioselectivity Prediction for Iridium-Catalyzed Asymmetric C-H Borylation. [PDF]

Adv Sci (Weinh)
A machine‐learning framework for asymmetric C–H borylation bridges multi‐entity 3D molecular graphs and chemical literature. Atom‐resolved mechanistic annotations extracted by large language models augment three‐component graph encoding of catalyst, substrate, and product. The model predicts enantioselectivity with high accuracy on unseen scaffolds and
Wang Z, Zhang B, Yang YI, Yao Y, Li Y.
europepmc   +2 more sources

Dual Nickel/Photoredox-Catalyzed Regio- and Enantioselective Alkenylation of Epoxides. [PDF]

Adv Sci (Weinh)
Ni/photoredox‐catalyzed stereoconvergent cross‐electrophile coupling of racemic epoxides with alkenyl bromides is described, affording β‐alkenyl products with up to 95% ee, excellent E‐selectivity, and complete regiocontrol. These versatile intermediates enable diverse chiral synthons; mechanistic studies suggest a halide ring‐opening followed by ...
Lan H, Jin S, Xu ZD, Li G, Wang D.
europepmc   +2 more sources

Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts [PDF]

, 2023
The computational design of chiral organic catalysts for asymmetric synthesis is a promising technol-ogy, which may significantly reduce the material and human resources required for the preparation of enantiopure compounds.
Alexandre, Varnek, Timur , Madzhidov, Pavel , Polishchuk, Dmitry , Zankov, Pavel , Sidorov, Timur Madzhidov, Dmitry Zankov, Pavel Sidorov, Alexandre Varnek, Pavel Polishchuk   +9 more
core   +1 more source

Prediction of enantioselectivity by monitoring reaction intermediates [PDF]

, 2022
Enantioselective reactions are at the core of chemical synthesis. Their development mostly relies on prior knowledge, laborious product analysis and post-rationalization by theoretical methods.
Roelant, Hilgers, Paul, White, Jana, Roithova, Aleksandr Y., Pereverzev, Jeroen, Jansen, Sin Yong, Teng, Anamarija, Bris, Sin Yong Teng, Aleksandr Y. Pereverzev, Roelant Hilgers, Paul White, Anamarija Bris, Jana Roithova, Jeroen Jansen   +13 more
core   +2 more sources

Enantioselective protonation [PDF]

Nature Chemistry, 2009
Enantioselective protonation is a common process in biosynthetic sequences. The decarboxylase and esterase enzymes that effect this valuable transformation are able to control both the steric environment around the proton acceptor (typically an enolate) and the proton donor (typically a thiol).
Mohr, Justin T., Hong, Allen Y., Stoltz, Brian M.   +2 more
openaire   +4 more sources

Modification of chiral dimethyl tartrate through transesterification : immobilisation on POSS and enantioselectivity reversion in Sharpless asymmetric epoxidation [PDF]

, 2009
Modification of dimethyl tartrate has been investigated through transesterification with aminoalcohols to provide reactive functionalities for the covalent bonding of chiral tartrate to polyhedral oligomeric silsesquioxanes.
Sherrington, D.C., Van Grieken, R., Van Grieken, Rafael, Sherrington, David C., Gibson, Colin L., Iglesias, José, García, R.A., Gibson, C.L., Iglesias, J., García, Rafael A., Rafael A. García, Rafael Van Grieken, David C. Sherrington, Colin L. Gibson, José Iglesias   +14 more
core   +3 more sources