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Molecular dynamics

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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Computational elucidation of stomidazolone mediated inhibition of stomatal differentiation and its implication in plant developmental regulation

Syeda Sumayya Tariq, Urooj Qureshi, Mamona Mushtaq, Maria Nasim, Mohammad Nur-e-Alam, Tawfeq A. AlHowiriny, Yan Wang, Zaheer Ul-Haq

published 10 Feb 2026

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Discovery of a novel Keap1 inhibitor for neurodegeneration through virtual screening and molecular dynamics simulations

Md. Mazedul Hasan, Md. Shaki Mostaid, Asim Kumar Bepari, Hasan Mahmud Reza, Murad Hossain

published 02 Feb 2026

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Impingement of systems containing suspending droplets and coming ones at the nanoscale

Liwei Sun, Yi Guo, Tianshi Yang, Xudong Ma

published 02 Feb 2026

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Discovery and computational characterization of ZIKV envelope-targeted peptides from a subtractive phage display library

Mirna Burciaga-Flores, Javier Wong-Romero, Darwin Elizondo-Quiroga, Eréndira Villalobos-Sánchez, Abel Gutiérrez-Ortega, Tanya A. Camacho-Villegas, Sergio A. Águila

published 29 Jan 2026

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Computational repurposing of approved drugs targeting KRAS G12D and EGFR for colorectal cancer therapy

Walaa Ibraheem, Fatima Alsheikh, Abdulrahim A. Alzain, Bhoomendra A. Bhongade, Laila Ejaz, Hamnah Baig, Robert C. Robinson, Mohamed El-Tanani

published 28 Jan 2026

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Integrative pan-resistome and transcriptomic characterization reveals differential gene expression signatures in carbapenem-resistant Acinetobacter baumannii: Insights into efflux pump regulation and therapeutic targeting strategies

Mohanraj Gopikrishnan, George Priya Doss C

published 16 Jan 2026

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