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Protein structure databases

Integrative network toxicology and molecular docking reveal 4-Nonylphenol’s multifaceted mechanisms in breast cancer pathogenesis

Congli Jia, Fu Yang

Drug target affinity prediction based on multi-scale gated power graph and multi-head linear attention mechanism

Shuo Hu, Jing Hu, [ ... ], Xin Xu

In silico analysis of TRPM4 variants of unknown clinical significance

Svetlana I. Tarnovskaya, Anna A. Kostareva, Boris S. Zhorov

Ononin delays the development of osteoarthritis by down-regulating MAPK and NF-κB pathways in rat models

Fang Xu, Zhaocong Li, [ ... ], Qingjun Wei

New insights into disordered proteins and regions according to the FOD-M model

Irena Roterman, Katarzyna Stapor, Piotr Fabian, Leszek Konieczny

GTExome: Modeling commonly expressed missense mutations in the human genome

Jill Hoffman, Henry Tan, [ ... ], Scott M. Reed

Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, [ ... ], Lina Luo

KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, [ ... ], Shamim Akhtar Qureshi

Integrative GWAS and RNA-Seq analysis for target identification and virtual drug screening in colorectal cancer

Qinghui Liu, Yiyang Lei, Zixuan Liu, Jiale Han

Biophysical and biochemical evidence for the role of acetate kinases (AckAs) in an acetogenic pathway in pathogenic spirochetes

Ranjit K. Deka, Shih-Chia Tso, Wei Z. Liu, Chad A. Brautigam

Conserved domains and structural motifs that differentiate closely related Rex1 and Rex3 DEDDh exoribonucleases are required for their function in yeast

Peter W. Daniels, Sophie Kelly, Iwan J. Tebbs, Phil Mitchell

ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, [ ... ], Aleksandra Swiercz

Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin

Jian Gao, Rong Dong, [ ... ], Ye-Wang Zhang

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