Leveraging Lewis acid catalysis for cascade construction of multisubstituted furans from active methylenes and 3-oxetanone [0.03%]
路易斯酸催化下富马酸和甲基烯酮化合物的级联反应合成多取代呋喃类化合物
Shubhranshu Shekhar Sahoo,Priyanka Kataria,Sudhir R Ingale et al.
Shubhranshu Shekhar Sahoo et al.
The synthesis of multisubstituted furans, those incorporating further functionalizable groups, remains a significant challenge in organic synthesis. These difficulties largely arise from reliance on prefunctionalized substrates, multistep s...
An SE(3)-equivariant and dynamic multi-modal engine advancing from PTM site prediction to network understanding [0.03%]
一种SE(3)等变和动态多模态引擎，推动从PTM位点预测到网络理解的发展
Yiyu Lin,Jiahui Wu,Sen Yang et al.
Yiyu Lin et al.
Protein post-translational modifications (PTMs) orchestrate complex cellular processes, yet current computational methods predominantly tre at them as isolated sequence events. This reductionist approach-coupled with an inability to model 3...
Enhancing NO-assisted oxygen desorption for efficient N2O decomposition by introducing iron into Co/β catalysts [0.03%]
通过在Co/β催化剂中引入铁增强NO辅助的氧脱附以提高N₂O分解效率
Liangliang Zhang,Minxia Yang,Shize Hu et al.
Liangliang Zhang et al.
Direct catalytic decomposition is one of the green methods for N2O elimination. However, the activity of catalyst is limited by the slow oxygen desorption rate and the unsatisfactory electronic structure of the active site. In this work, Fe...
A screening strategy for vinyl acetate materials for solid-phase microextraction based on dynamic vapor sorption [0.03%]
基于动态蒸汽吸附的乙烯醋酸酯材料固相微萃取棒筛选策略研究
Jiajia Niu,Jichun Zhao,Liqing Yue et al.
Jiajia Niu et al.
In solid-phase microextraction (SPME) research, selecting a coating adsorbent with good compatibility for target molecules can be difficult, and there is no specific migration testing method for vinyl acetate monomer, which is commonly used...
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations [0.03%]
用于简单和复杂转化的快速且稳健的相对结合自由能计算的双LAO方法
Narjes Ansari,Félix Aviat,Jérôme Hénin et al.
Narjes Ansari et al.
Relative binding free energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and limited reliability in tackling large or complex molecular t...
A network medicine framework for multi-modal data integration in therapeutic target discovery [0.03%]
一种用于治疗靶点发现的多模态数据整合的网络药理学框架
Greta Baltušytė,Isaac J D Toleman,James O Jones et al.
Greta Baltušytė et al.
The high cost and attrition rate of drug development underscore the need for more effective strategies for therapeutic target discovery. Here, we present a network medicine-based machine learning framework that integrates single-cell transc...
Tetrahedral frameworks and chains in oP32 CaC2O5 and mP80 CaCO3 calcium carbonates above 100 GPa [0.03%]
CaC₂O₅和CaCO₃钙化合物在100Gpa以上的四面体框架及链结构
Apostolos Pantousas,Georgios Aprilis,Alena Aslandukova et al.
Apostolos Pantousas et al.
Recent advances in the exploration of carbonates have established their high-pressure crystal chemistry as mainly based on carbon in the sp3 configuration. Such carbonates, built upon isolated or vertex-sharing CO44- tetrahedra, exhibit str...
The hypertrophic cardiomyopathy myosin variant G256E prolongs cardiac muscle relaxation via altered nucleotide handling [0.03%]
hypertrophic心肌病变型G256E通过改变核苷酸处理延长心脏肌肉的舒张期
Kerry Y Kao,Matthew Carter Childers,Divya Pathak et al.
Kerry Y Kao et al.
Mutations in myosin alter its motor functions in diverse ways by affecting different structural and chemo-mechanical events. Multidisciplinary strategies can be used to understand how varying alterations in motor function converge to common...
Evaluating mechanical property prediction across material classes using molecular dynamics simulations with universal machine-learned interatomic potentials [0.03%]
基于通用机器学习原子间势的分子动力学模拟跨材料种类机械性能预测及评估
Konstantin Stracke,Connor W Edwards,Jack D Evans
Konstantin Stracke
Simulating the mechanical and thermal properties of materials requires accurate treatment of interatomic interactions, yet quantum-mechanical methods can be computationally prohibitive for the time scales needed. Universal machine-learned i...
A design principle for tuning far-red absorption of chlorophyll a in light-harvesting complexes [0.03%]
调节光 harvesting 复合物中叶绿素a远红光吸收的设计原则
Alessandro Agostini,Eduard Elias,Niccolò Cianfarani et al.
Alessandro Agostini et al.
Far-red absorption in eukaryotic light-harvesting complexes (LHCs) has been associated with strongly excitonically coupled chlorophyll a clusters exhibiting mixing with charge-transfer states, yet the structural rules enabling this spectral...