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Biochemical simulations

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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Predicted antiviral potential of phytochemicals prolific in Cleistanthus bracteosus Jabl. and essential oils of Artemisia scoparia and Thuja orientalis against Nipah virus and Human metapneumovirus: An AI-driven in-silico study

Mackingsley Kushan Dassanayake, Teng-Jin Khoo, Chien Hwa Chong, Mohammed Tahir Ansari, Patrick Di Martino, Fernando Berton Zanchi, Adam Figiel, Antoni Szumny, Omar Ashraf Elfar, Christophe Wiart, Rachael Symonds

published 31 Mar 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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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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Multitarget docking and molecular enumeration reveal DdpMPyPEPhU as a potent modulator of cell cycle, glucocorticoid, and estrogen signalling in breast cancer

Shaban Ahmad, Sahar Qazi, Nagmi Bano, Rahis Uddin, Pramod Kumar Gautam, Khalid Raza

published 23 Mar 2026

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DNA as a quantum system in evolution

Nahuel Aquiles Garcia

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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Exploring potential phytocompounds from black cumin as drug molecules against SARS-CoV-2 infections through bioinformatics analysis

Md. Ahad Ali, Humaira Sheikh, Md. Selim Reza, Tripti Rani Paul, Tasfia Noor, Neeraj Kumar, Mashooq Ahmad Bhat, Md. Nurul Haque Mollah

published 11 Mar 2026

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Integrative network pharmacology and machine learning identify potential targets of indole-3-lactic acid in colorectal cancer

Jie Li, Jian Zhang, Jun Ke, Zhijian Ren, Cuncheng Feng

published 09 Mar 2026

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Immunoinformatics approach to engineer a multi-epitope vaccine against SdrG in skin commensal Staphylococcus epidermidis

Shahina Akter, Gabriel Vinícius Rolim Silva, Jonas Ivan Nobre Oliveira, Umberto Laino Fulco, Xianyang Xu, Yu Vincent Fu

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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Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study

Hansa Gul, Nasir Assad, Zahida Nasreen, Nouman Ahmad, Yasir Assad, Muhammad Nauman Khan, Ahmed Vandy, Michael Lahai, Muhammad Naeem-ul-Hassan, Sezai Ercişli

published 20 Feb 2026

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