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Macromolecular structure analysis

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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Amino acid residues 655 and 969 in the spike protein of Omicron subvariant BA.1 control use of TMPRSS2 versus Cathepsin L dependent entry pathways and cell tropism

Cheila Rocha, Prerna Arora, Lu Zhang, Anzhalika Sidarovich, Luise Graichen, Anna-Sophie Moldenhauer, Stefan Pöhlmann, Markus Hoffmann

published 14 Aug 2025

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Gout management: Patent analytics and computational drug design explores URAT1 inhibitors landscape

Jiaxin Zhang, Liang Hong, Wenfei Xu, Xin Zhang, Huina Fu, Xinan Song, Jing Zhao

published 13 Aug 2025

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Revealing bioremediation potential of novel indigenous bacteria from oil-contaminated sites in the UAE: A combined bioinformatics and experimental validation

Sara Awni Alkhatib, Sagar Arya, Deema Islayem, Runyararo Memory Nyadzayo, Sharmarke Mohamed, Ahmed F. Yousef, Hector H. Hernandez, Anna-Maria Pappa

published 12 Aug 2025

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Changes in the pulmonary surfactant in patients with mild to moderate COVID-19

Spela Kokelj, Per Larsson, Emilia Viklund, Hatice Koca, Hanna Slogén, Lowie Vanfleteren, Bo Nilsson, Karin Fromell, Johan Westin, Anna-Carin Olin

published 07 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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Computational prediction of the pathogenic variants of arachidonate 5-lipoxygenase activating protein using Molecular Dynamics simulation

Mohamed E. Elnageeb, Imadeldin Elfaki, Gad Allah Modawe, Abdelrahman Osman Elfaki, Othman R. Alzahrani, Hytham A. Abuagla, Hayam A. Alwabsi, Adel I. Alalawy, Mohammad Rehan Ajmal, Elsiddig Idriss Mohamed, Hussein Eledum, Syed Khalid Mustafa, Elham M. Alhathli

published 30 Jul 2025

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Whole exome sequencing reveals pathogenic variants in CNGA3, CACNA1F, and RPGRIP1 in consanguineous Pakistani families with diverse retinal phenotypes

Jahangir Khan Tareen, Hamid Khan, Shamsul Ghani, Saeed Khan, Bakhtawar Khan, Yurong Wu, Muhammad Ajmal Khan, Syed Shahab Ud Din Shah, Abrar Hussain, Mubin Mustafa Kiyani, Shahid Bashir, Atta Ur Rehman, Muhammad Imran Shabbir, Hong-Tao Li

published 30 Jul 2025

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Bioinformatics and modelling studies of FhuD, the periplasmic siderophore binding protein from the plant pathogen Erwinia amylovora

Sharda Bharti, Lavinia Carlini, Alfonso Esposito, Stefano Benini

published 23 Jul 2025

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Consensus structure prediction of A. thaliana’s MCTP4 structure using prediction tools and coarse grained simulations of transmembrane domain dynamics

Sujith Sritharan, Raphaelle Versini, Jules D Petit, Emmanuelle E Bayer, Antoine Taly

published 15 Jul 2025

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Structural and functional impact of the p.R163C mutation in the conserved palindromic motif within the C-terminal domain of human αB-crystallin

Aref Baharvand, Zamara Mariam, Mohammad Bagher Shahsavani, Leila Rezaei Somee, Issa Zarei, Massoud Amanlou, Giuseppe Deganutti, Ali Akbar Saboury, Ali Akbar Moosavi-Movahedi, Reza Yousefi

published 14 Jul 2025

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Association analysis of PAEP, KRT10, and BMP7 genes SNPs with reproductive traits in Kele pigs

Yong Zhao, Chunyuan Wang, Yan Wu, Jin Xiang, Yiyu Zhang

published 14 Jul 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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