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Molecular dynamics

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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Anisotropic fracture mechanics of pre-cracked T_4,4,4-Graphyne Nanosheets: Effects of crack geometry and temperature

Chuanyuan Tan, Ali Ghasemi

published 10 Mar 2026

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Anisotropic mechanical properties of Dodecanophene nanosheets with pre-existing cracks by molecular dynamics simulation: Uncovering orientation- and temperature-induced variations

Wei Li

published 06 Mar 2026

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Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer’s disease

Mohamed El Fadili, Mohammed Er-rajy, Somdutt Mujwar, Abdelouahid Samadi, Samir Chtita, Menana Elhallaoui

published 05 Mar 2026

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Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

Qu Wang, Yu Hao Xu, Heng Jiang, Biao Deng, Zhu Liang

published 23 Feb 2026

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System biology and network-based approach to identify the therapeutic signatures and potential inhibitors against polycystic lipomembranous osteodysplasia with Sclerosing Leukoencephalopathy

Bayan T. Bokhari, Alaa M. Saleh, Hashim M. Aljohani, Wejdan Hussain Owaydhah, Mohammad Ahmad Alobaidy, Naief Dahran, Hind M. Naffadi, Alaa Abdulaziz Eisa

published 20 Feb 2026

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Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study

Andleeb Asghar, Tahir Ali Chohan, Aisha Qayyum, Sibghat Mansoor Rana, Khuram Ashfaq, Hafiz Muhammad Mazhar Asjad, Talha Ali Chohan, Abdulwahab Alamri, Ahmed Alsolami, Fawwaz F. Alshammrie, Hammad Saleem, Sirajudheen Anwar

published 19 Feb 2026

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In-silico target prediction and pathway analysis of propranolol as a potential therapeutic agent for hepatocellular carcinoma

Ishaq Ahmad, Shakeel Ahmad Khan, Muhammad Abu Bakar, Adnan Shakoor, Abdul Wasy Zia

published 13 Feb 2026

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