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Molecular dynamics

Phytochemicals from Astragalus zederbaueri as Acetylcholinesterase Inhibitors for Alzheimer’s Therapy

Saman Asghar, Muhammad Umer Khan, Talha Jawaid, Raima Rehman, Abeeha Shafi, Abdullah R. Alzahrani, Zia Ur Rehman, Abida Khan

published 10 Apr 2026

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Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, Yanyan Ke, Qudrat Ullah, Sheikh Arslan Sehgal, Xue Yi

published 10 Apr 2026

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Identification of neuronatin as a SERCA2b regulin-like protein and assessment of its aggregation propensity via coarse grained simulations

Omar Ben Mariem, Lara Coppi, Emma De Fabiani, Ivano Eberini, Maurizio Crestani

published 09 Apr 2026

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Chlorotoxin does not target matrix metalloproteinase-2 in glioblastoma

Eli Blaney, Meron Demeke, Seraphine Kamayirese, Louise Monga, Laura A. Hansen, Charles R. Watts, Sándor Lovas

published 09 Apr 2026

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Computational and immunoinformatics approaches for designing phytocompound-based drugs and a multi-epitope vaccine targeting FemA, a cell wall protein of Staphylococcus aureus

Md. Nazmussakib Shuvo, Tawsif Al Arian, Farhan Fuad, Mahmood Hasan Noman, Nuhu Alam, Mahbubul Kabir Himel, Aparna Shil

published 07 Apr 2026

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Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, Ashfaq Ahmad, Juan Pedro Luna-Arias, Gabriela Medina-Pérez, Ajaz Ahmad

published 03 Apr 2026

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Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems

Shivani Gupta, Qinfang Sun, Ronald M. Levy

published 03 Apr 2026

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Computational prediction of binding affinity and structural impact of three Pakistani SARS-CoV-2 spike RBD variants on human ACE2 interaction

Muhammad Usama, Muhammad Azeem, Ghulam Mustafa

published 01 Apr 2026

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Unraveling the toxicological impact of Bisphenol A exposure on dermatomyositis: An integration of network toxicology and machine learning approaches

Lili Cheng, Zhongfu Tang, Ming Li, Chuanbing Huang

published 30 Mar 2026

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Unveiling the deformation and crack mechanism of glass nanostructure embossing: A molecular dynamics study at experimental scale

Xueguang Cui, Ping He, Yingjie Xu, Hao Huang, Wuyi Ming, Weiwei Zhang

published 24 Mar 2026

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Identification of polyphenols as novel neuropilin-1 cendR pocket inhibitors to block SARS-CoV-2 entry and enhance variant resistance

Farid Ataya, Abir Alamro, Amani Alghamdi, Dalia Fouad

published 23 Mar 2026

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A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes

Tahira Noor, Daniel C. Schultz, Yuting Zhai, Hannah E. Snoke, Suyeun Noh, Gustavo Seabra, Richard E. Lee, Kwangcheol Casey Jeong, Chenglong Li, Abdul Rauf Siddiqi

published 20 Mar 2026

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pH-dependent structural dynamics of neuropeptide Y in aqueous solution

Hoa Thi Nguyen, Marc Spehr, Ana-Nicoleta Bondar, Paolo Carloni

published 12 Mar 2026

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