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Protein structure

Elucidating the structural dynamics induced by active site mutations in 3C protease of foot-and-mouth disease virus

Sthitaprajna Sahoo, Hak-Kyo Lee, Donghyun Shin

published 21 Apr 2025

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Optimizing lipocalin sequence classification with ensemble deep learning models

Yonglin Zhang, Lezheng Yu, Li Xue, Fengjuan Liu, Runyu Jing, Jiesi Luo

published 16 Apr 2025

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Bioinformatics analysis and development of functional markers for TaMYB4-1A in wheat

Dan Zhao, Yuru Ma, Yufeng Yang, Zhaoyang Li, Chaoran Wang, Yuhan Fu, Yang Chen, Tengteng Zhang, Yi Ding, Huiqiang Wang, Xuehui Zhang, Hao Zhang

published 15 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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Assessing interface accuracy in macromolecular complexes

Olgierd Ludwiczak, Maciej Antczak, Marta Szachniuk

published 02 Apr 2025

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PUNCH2: Explore the strategy for intrinsically disordered protein predictor

Di Meng, Gianluca Pollastri

published 26 Mar 2025

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Screening potential anti-osteoarthritis compounds using molecular docking based on MAPK and NFκB pathways and validating their anti-osteoarthritis effect

Tian-Wang Zhu, Yu Zheng, Rui-Xin Li

published 25 Mar 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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Exploration of small molecules as inhibitors of potential BACE1 protein to treat amyloid cerebrovascular disease by employing molecular modeling and simulation approaches

Zhizhong Wang, Zhiyong Li, Ailong Lin, Qing Zhang, Yingchun Chen, Bizhou Bie, Juanjuan Feng

published 21 Mar 2025

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In silico identification of novel ligands targeting stress-related human FKBP5 protein in mental disorders

Ovinuchi Ejiohuo, Donald Bajia, Joanna Pawlak, Aleksandra Szczepankiewicz

published 17 Mar 2025

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Comparative analysis of protein expression between oesophageal adenocarcinoma and normal adjacent tissue

Ben Nicholas, Alistair Bailey, Katy J. McCann, Robert C. Walker, Peter Johnson, Tim Elliott, Tim J. Underwood, Paul Skipp

published 12 Mar 2025

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Combatting antibiotic resistance in Gardnerella vaginalis: A comparative in silico investigation for drug target identification

Rabbia Riaz, Kanwal Khan, Saltanat Aghayeva, Reaz Uddin

published 12 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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