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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

Optimizing lipocalin sequence classification with ensemble deep learning models

Yonglin Zhang, Lezheng Yu, [ ... ], Jiesi Luo

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

Dan Zhao, Yuru Ma, [ ... ], Hao Zhang

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

Dinghai Yang, Linai Kuang, An Hu

Assessing interface accuracy in macromolecular complexes

Olgierd Ludwiczak, Maciej Antczak, Marta Szachniuk

PUNCH2: Explore the strategy for intrinsically disordered protein predictor

Di Meng, Gianluca Pollastri

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

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

Sen Zheng

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, [ ... ], Juanjuan Feng

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

Ovinuchi Ejiohuo, Donald Bajia, Joanna Pawlak, Aleksandra Szczepankiewicz

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

Ben Nicholas, Alistair Bailey, [ ... ], Paul Skipp

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

Rabbia Riaz, Kanwal Khan, Saltanat Aghayeva, Reaz Uddin

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

Maneenuch Pengsawang, Borvornwat Toviwek, [ ... ], Prapasiri Pongprayoon

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