Results 61 to 70 of about 56,351 (299)

IgG‐Bridging–Seeded Synergistic Aggregation of SARS‐CoV‐2 Spikes Underlies Potent Neutralization by a Low‐Affinity Antibody

Advanced Science, EarlyView.
Low‐affinity antibodies are frequently disregarded in discovery pipelines. This work reports P5‐1C8, a Class 1 SARS‐CoV‐2 antibody with weak trimer binding (KD‐to‐IC50 > 3700‐fold) yet potent neutralization of Omicron JN.1. Structural, biophysical, functional, and coarse‐grained simulations collectively demonstrate that transient inter‐spike IgG ...
Niannian Lv, Peng Chen, Xiaobin Dai, Hu Xu, Ziheng Li, Zelin Shan, Jinqian Li, Fenglin Guo, Yuanfang Chen, Jiayi Li, Yiqian Huang, Guizhi Dong, Yifan Jiang, Liang Chen, Xuanyu Nan, Hanjun Zhao, Kang Zhang, Shilong Fan, Yuanchen Dong, Dongsheng Liu, Xinquan Wang, Deli Huang, Xiaojing Pan, Chunying Chen, Zhihua Liu, Li‐Tang Yan, Qi Zhang, Linqi Zhang, Yuliang Zhao, Yuhe Renee Yang   +29 more
wiley   +1 more source

4-(4-Bromophenyl)-2-(3-(4-bromophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}-4,5-dihydro-1H-pyrazol-1-yl)-1,3-thiazole

IUCrData, 2018
In the title compound, C37H28Br2N8S, the dihedral angles between the planes of tolyl–triazolyl–pyrazolyl–phenyl rings are 47.5 (1), 11.4 (2) and 22.4 (2)°, respectively, and the angles between the bromophenyl–thiazolyl–dihydropyrazolyl–bromophenyl rings ...
Gamal A. El-Hiti, Bakr F. Abdel-Wahab, Rizk E. Khidre, Mohamed S. Mostafa, Amany S. Hegazy, Benson M. Kariuki   +5 more
doaj   +1 more source

Curved Bistable Origami‐Inspired Flexible Transcatheter Mitral Valve Clamping

Advanced Science, EarlyView.
A lightweight bistable curved origami dilator combines reversible deformation and high stability, offering a promising solution for minimally invasive mitral valve repair. Abstract Curved origami exhibits remarkable potential for minimally invasive medical applications owing to its unique geometric programmability and mechanical tunability. Building on
Siyu Gao, Fan Jiang, Xiuting Sun, Peng Qi, Jian Xu   +4 more
wiley   +1 more source

Diethyl 1-[(4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazole-4,5-dicarboxylate

IUCrData, 2017
In the title compound, C19H22N4O5, the central triazole ring makes dihedral angles of 56.15 (8) and 43.25 (9)° with the oxazole and benzene rings, respectively. The mean planes of the two ethoxycarbonyl groups make dihedral angles of 24.16 (11) and 51.90 
Salaheddine Boukhssas, Younas Aouine, Hassane Faraj, Anouar Alami, Abdelilah El Hallaoui, Hafid Zouihri   +5 more
doaj   +1 more source

Generating Dynamic Structures Through Physics‐Based Sampling of Predicted Inter‐Residue Geometries

Advanced Science, EarlyView.
While static structure prediction has been revolutionized, modeling protein dynamics remains elusive. trRosettaX2‐Dynamics is presented to address this challenge. This framework leverages a Transformer‐based network to predict inter‐residue geometric constraints, guiding conformation generation via physics‐based iterative sampling. The resulting method
Chenxiao Xiang, Wenkai Wang, Zhenling Peng, Jianyi Yang   +3 more
wiley   +1 more source

5-Hydroxy-2-nitrobenzaldehyde thiosemicarbazone (HNBATSC)

Acta Crystallographica Section E, 2014
The asymmetric unit of the title compound, C8H8N4O3S, consists of two independent molecules. Each molecule is approximately planar with dihedral angles of 8.71 (3) and 1.50 (2)° between the aromatic ring and the thiosemicarbazide moiety while the NO2 ...
M. Sivasankar Reddy, Y. Sarala, M. Jagadeesh, Samar K. Das, Varada Reddy Ammireddy   +4 more
doaj   +1 more source

Synergistic Tuning of Conformational Dynamics, Electron Tunneling, and Substrate Positioning Enhances Electron Transfer in a P450 Chimera for Calcifediol Biosynthesis

Advanced Science, EarlyView.
A synergistic electron transfer (ET) optimization strategy modulating conformational dynamics, ET pathway, and substrate orientation is proposed for self‐sufficient cytochrome P450s. Guided by this strategy, a P450 variant with improved ET and catalytic efficiency was identified, and the underlying molecular basis was revealed by computational analysis.
Ziqi Liang, Xitong Song, Shuming Cheng, Yiwen Shen, Jie Zhang, Yaru Wang, Huiying Luo, Bin Yao, Binju Wang, Tao Tu   +9 more
wiley   +1 more source

Diisopropyl 1-(4-methoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Acta Crystallographica Section E, 2011
In the title compound, C28H32N2O7, the 1,4-dihydropyridine ring adopts a flattened boat conformation. The two benzene rings are approximately perpendicular to the dihydropyridine ring, forming dihedral angles of 84.29 (9) and 82.96 (9)
Kamini Kapoor, Vivek K. Gupta, Rajni Kant, Milind P. Pawar, Hitendra S. Joshi   +4 more
doaj   +1 more source

Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling

Advanced Science, EarlyView.
A generalizable computational framework is presented that overcomes long‐standing challenges in modelling cyclodextrin host‐guest binding by integrating host‐specific force‐field refinement, equilibrium enhanced sampling, nonequilibrium alchemical switching, convolution sampling of independent works, rigorous finite‐size corrections, and QM‐based ...
Xiaohui Wang, Linqiong Qiu, Hongyu Wang, Wenting Tang, Jiayang Leng, John Z. H. Zhang, Piero Procacci, Zhaoxi Sun   +7 more
wiley   +1 more source

Cocrystal Engineering of Conjugated Polymer Blends via External Electric Field for Enhanced Charge Transport

Advanced Science, EarlyView.
We report, for the first time, an external electric field (EEF) strategy to achieve co‐aggregation of conjugated polymer blends (i.e., poly(3‐butylthiophene) and poly[3,3'''‐dialkyl‐quaterthiophene]s) in the solution and thus their cocrystals in thin films, demonstrating cocrystal‐improved charge mobilities due to the synergy of two components ...
Yanan Guo, Hao Zheng, Juan Peng
wiley   +1 more source