An Efficient Photo-driven Retro-Diels-Alder Reaction; Dienes on Demand [0.03%]
一种高效的光驱动逆狄尔斯-阿尔德反应；按需生成二烯烃
Shivangi Kharbanda,Pritha Das,Richard P Johnson et al.
Shivangi Kharbanda et al.
Skeletal editing enables precise structure modifications by inserting, deleting, or rearranging atoms to achieve diversification. Building on previous computational studies that highlighted the potential for cycloreversion of trans-cyclohex...
Break it to make it: Rewiring bacterial metabolism for the growth-coupled biosynthesis of xanthommatin animal pigments [0.03%]
打破常规，重塑代谢：通过重组细菌代谢实现动物色素_xanthommatin_的合成
Jackson T Calhoun,Shaun M K McKinnie
Jackson T Calhoun
In a recent Nature Biotechnology article, Bushin et al. elegantly rewire the metabolic machinery of a genetically tractable bacterium to intertwine its survival with the production of an exogenously introduced specialized metabolite. This "...
Performance-enhancing asymmetric catalysis unlocks tuning without rebuilding [0.03%]
性能增强型不对称催化实现无需重建的功能调节
Zihang Deng,Jeffrey N Johnston
Zihang Deng
Performance-Enhancing Asymmetric Catalysis (PEAC) is a new strategy for catalyst optimization. Rather than relying on the slow, resource- and time-intensive covalent modification of chiral ligands, this approach "tunes" a single ligand usin...
Photocatalytic Carbonyl Alkylative Amination via Direct C-H Functionalization [0.03%]
基于直接C-H活化的光催化羰基烷基胺化反应
Vaishnavi N Nair,Madhu Sudan Manna,Tiffany A Brisco et al.
Vaishnavi N Nair et al.
Amines are ubiquitous in bioactive molecules, yet their streamlined synthesis from simple precursors remains a longstanding challenge. Here we report a photocatalytic three-component coupling of aldehydes, anilines and alkyl arenes to form ...
Controlling divergent hydrogen atom transfer in Vitamin B12-photocatalyzed oxetane ring opening [0.03%]
维生素B12光催化剂控制发散式氢原子转移实现环氧化物开环反应
Brian Funk,Sarah R Buzsaki,Gabrielle P Allen et al.
Brian Funk et al.
Vitamin B12 (VB12), one of nature's most versatile cofactors, performs a multitude of radical and polar steps carefully choreographed by its surrounding enzyme microenvironment. It is highly desirable to capture this variegated reactivity i...
Machine Learning/Molecular Mechanics Enzymology for the Next Generation of Computational Enzymatic Catalysis [0.03%]
下一代计算酶催化反应的机器学习/分子力学酶学
Xujian Wang,Junmei Wang,Wan-Lu Li
Xujian Wang
While quantum mechanics/molecular mechanics (QM/MM) frameworks have long enabled simulations of chemical reactivity, recent advances in machine learning interatomic potentials (MLIPs) have extended these capabilities by providing near-quant...
Engineering PHL7 for improved poly(ethylene terephthalate) depolymerization via rational design and directed evolution [0.03%]
工程化改造PHL7蛋白以提高聚对苯二甲酸乙二醇酯的降解性能：理性设计和定向进化相结合的方法
Thomas M Groseclose,Erin Kober,Matilda Clark et al.
Thomas M Groseclose et al.
Enzymatic depolymerization of poly(ethylene terephthalate) (PET) has emerged as a promising approach for polyester recycling, and, to date, many natural and engineered PET hydrolase enzymes have been reported. For industrial use, PET hydrol...
SubTuner leverages physics-based modeling to complement AI in enzyme engineering toward non-native substrates [0.03%]
基于物理的建模技术助力人工智能进行酶工程改造以适应非天然底物
Qianzhen Shao,Asher C Hollenbeak,Yaoyukun Jiang et al.
Qianzhen Shao et al.
We developed SubTuner, a physics-based computational tool that tackles the challenge of identifying enzyme mutants with enhanced activity for specified non-native substrates. To test the performance of SubTuner, we designed three tasks - al...
Belt-Sulfur Mobilization as a Crucial Mechanistic Feature Shared between the Vanadium and Molybdenum Nitrogenases [0.03%]
钒氮酶和钼氮酶中共同存在的关键作用机制——带状硫的动员
Chi Chung Lee,Kuntal Chatterjee,Junko Yano et al.
Chi Chung Lee et al.
Nitrogenase catalyzes the reduction of N2 to NH3 at its active-site cofactor. Recent studies of the 'conventional' Mo-nitrogenase suggest a plausible involvement of all cofactor belt-S sites in catalysis. Here, we use analytical, enzymatic ...
Promoting CO2 reduction in the presence of oxygen with polymer-based gas diffusion electrodes [0.03%]
基于聚合物的气体扩散电极在氧气存在下促进二氧化碳还原
Sam Van Daele,Lieven Hintjens,Daniel Choukroun et al.
Sam Van Daele et al.
The electrochemical reduction of CO2 is a promising technology that holds the potential to convert waste CO2 into valuable products. High carbon capture and purification costs hamper economic feasibility and drive scientists to explore the ...