Results 21 to 30 of about 246,662 (243)

Data-driven quantum chemical property prediction leveraging 3D conformations with Uni-Mol+

Nature Communications
Quantum chemical (QC) property prediction is crucial for computational materials and drug design, but relies on expensive electronic structure calculations like density functional theory (DFT).
Shuqi Lu, Zhifeng Gao, Di He, Linfeng Zhang, Guolin Ke   +4 more
doaj   +1 more source

Effectiveness of Resistance Intradialytic Exercise Compared to Aerobic Intradialytic Exercise for Patients With Chronic Kidney Disease: A Randomized Controlled Clinical Trial

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Patients with chronic kidney disease undergoing hemodialysis commonly experience reduced physical function, fatigue, poor sleep quality, and impaired health‐related quality of life. Intradialytic exercise has been proposed as a non‐pharmacological strategy to improve these outcomes.
Klebson da Silva Almeida, Gisela Cristiane Miyamoto, Daniel da Costa Torres, Ian Setubal Reis Chaves, Jonas do Carmo Paschoalin, Braúlio Lima Nascimento, Luciana Dias Chiavegato   +6 more
wiley   +1 more source

NMR-Solver: automated structure elucidation via large-scale spectral matching and physics-guided fragment optimization

Nature Communications
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures remains a labor-
Yongqi Jin, Jun-Jie Wang, Fanjie Xu, Xiaohong Ji, Zhifeng Gao, Linfeng Zhang, Guolin Ke, Rong Zhu, Weinan E   +8 more
doaj   +1 more source

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

Virtual characterization via knowledge-enhanced representation learning: from organic conjugated molecules to devices

npj Computational Materials
The rational design of organic functional devices relies on understanding structure-property-performance relationships through multi-scale characterization. However, traditional characterizations are costly and require multidisciplinary expertise.
Guojiang Zhao, Qi Ou, Zifeng Zhao, Shangqian Chen, Haitao Lin, Xiaohong Ji, Zhen Wang, Hongshuai Wang, Hengxing Cai, Lirong Wu, Shuqi Lu, FengTianCi Yang, Yaping Wen, Yingfeng Zhang, Haibo Ma, Zhifeng Gao, Zheng Cheng, Weinan E   +17 more
doaj   +1 more source

Synergistic application of molecular docking and machine learning for improved binding pose

National Science Open
Accurate prediction of protein-ligand complex structures is a crucial step in structure-based drug design. Traditional molecular docking methods exhibit limitations in terms of accuracy and sampling space, while relying on machine-learning approaches may
Li Yaqi, Lin Hongrui, Yang He, Yuan Yannan, Zou Rongfeng, Zhou Gengmo, Zheng Linfeng, Zheng Hang   +7 more
doaj   +1 more source

Golgi enzymes are retrieved from the plasma membrane to the trans‐Golgi network

FEBS Letters, EarlyView.
Golgi enzymes are traditionally considered resident proteins retained within the Golgi apparatus. Here, we demonstrate that a subset transiently reaches the cell surface and is subsequently retrieved to the trans‐Golgi network via retrograde transport. Using a nanobody‐based toolkit, we uncover a dynamic trafficking cycle of several Golgi enzymes.
Dominik P. Buser, Tina Junne
wiley   +1 more source

DP AND OTHER MINIMALITIES

The Journal of Symbolic Logic
Abstract A first-order expansion of $(\mathbb {R},+,<)$ is dp-minimal if and only if it is o-minimal.
Pierre Simon, Erik Walsberg
openaire   +2 more sources

1950 Genel Seçimlerinde Van

Yüzüncü Yıl Üniversitesi Sosyal Bilimler Enstitüsü Dergisi, 2021
1945 yılından itibaren tek parti sisteminin popülaritesini kaybetmesi üzerine Türkiye’de çok partili demokrasi yolunda hızlı adımlar atılmaya başlandı.
Cevdet Teke
doaj  

Epigenetic heterogeneity and plasticity in therapy‐induced tumor states through single‐cell multi‐omics

Molecular Oncology, EarlyView.
Single‐cell multi‐omics reveals epigenetic heterogeneity across therapy‐adaptive tumor states, including quiescent/dormant, drug‐tolerant persister, and EMT‐like phenotypes. By linking regulatory features with state‐associated biomarkers, these approaches inform biomarker‐guided therapeutic strategies for evolving tumors.
Hee Jung Kim, Hwiyeong Lee, Jin Hong, Daechan Park   +3 more
wiley   +1 more source