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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

published 09 Sep 2025

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Common molecular links and therapeutic insights between type 2 diabetes and kidney cancer

Reaz Ahmmed, Mohammad Amirul Islam, Md. Taohid Hasan, Arnob Sarker, Md. Ahad Ali, Md. Saiful Islam, Mst. Zafrin Sultana, Md. Nurul Haque Mollah

published 20 Aug 2025

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

Krzysztof Mularski, Dawid Makalowski, Marcin Okonek, Daria Glebowska, Mateusz Swiercz, Karol Kamel, Jacek Blazewicz, Maciej Antczak, Aleksandra Swiercz

published 06 Aug 2025

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

Jian Gao, Rong Dong, Shuailing Yang, Zhengtao Zhao, Ye-Wang Zhang

published 10 Jul 2025

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Tracing the function expansion for a primordial protein fold in the era of fold-based function prediction: β-trefoil

Moushmi Goswami, Subhashini Srinivasan

published 03 Jul 2025

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Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights

Hina Manzoor, Muhammad Umer Khan, Samiullah Khan, Mohibullah Shah, Chaudhry Ahmed Shabbir, Hamad M. Alkhtani

published 12 Jun 2025

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

Muhammad Bilal Azmi, Simran Kumari, Sakina Aquil, Urooj Nizami, Arisha Sohail, Syed Danish Haseen Ahmed, Shamim Akhtar Qureshi

published 05 Jun 2025

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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

published 02 Jun 2025

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Mechanistic insights into Alpha-Synuclein binding to P2RX7: A molecular dynamic and docking study

Mukesh Kumar, Kanchan Singh, Jayant Joshi, Shreya Sharma, Amit Kumar, Karuna Irungbam, Manish Mahawar, Mohini Saini

published 02 May 2025

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Chameleon sequences—Structural effects

Mateusz Slupina, Katarzyna Stapor, Leszek Konieczny, Krzysztof Gądek, Piotr Nowakowski, Irena Roterman

published 22 Apr 2025

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Edge-enhanced interaction graph network for protein-ligand binding affinity prediction

Dinghai Yang, Linai Kuang, An Hu

published 08 Apr 2025

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Navigating the unstructured by evaluating alphafold’s efficacy in predicting missing residues and structural disorder in proteins

Sen Zheng

published 25 Mar 2025

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The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies

Maneenuch Pengsawang, Borvornwat Toviwek, Winyoo Sangthong, Apaporn Boonmee, Phoom Chairatana, Prapasiri Pongprayoon

published 04 Mar 2025

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