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Molecular dynamics

Integrative computational analysis of plant-derived flavonoids as inhibitors of Listeriolysin O and Internalin A in Listeria monocytogenes

Shahadul Hassan Sourav, Noimul Hasan Siddiquee, Rahnuma Tabassum, Lamia Islam, Syed Kashif Zaidi, Mohammad Sharif Uddin, Sumita Rani Saha, Imam Hossain

published 09 Jun 2026

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Biochemical and antidiabetic properties of Elaeocarpus angustifolius Blume: In vitro, In vivo, and In silico insights

Sabina Panth, Rojina Devkota, Amar Waiba, Tika Ram Lamichhane, Prajwal Acharya, Begum Rokeya, Amit Jaisi, Achyut Adhikari

published 08 Jun 2026

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Size-dependent mechanical performance and defect sensitivity in T4,4,4-graphyne nanosheets: A comprehensive multi-parameter investigation

Yanping Fu, Linlin Zhang, Jie Zhang

published 05 Jun 2026

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Atomistic insight into Al-Mg friction stir welding process via molecular dynamics simulation

Van-Thuc Nguyen, Van Huong Hoang, Thanh Tan Nguyen, Tran Ngoc Thien, Xuan-Tien Vo, Van Thanh Tien Nguyen

published 04 Jun 2026

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In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry

Eitu Dey, Shipon Dey, Leu Nandi, Sayed Huzaifa Mumit, Refatul Arfat, Saifur Rahman Saif, Md. Monirul Islam

published 03 Jun 2026

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Comparative unfolding of the Trp-cage miniprotein in anionic and cationic surfactants

Osita Sunday Nnyigide, Haewon Byeon, Uchenna Esther Okpete

published 03 Jun 2026

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In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L

Kasuni Karunarathne, Saumya Poorni, Nethra Jayampathi, Hasitha Dhananjaya, Anju Hasintha, Malinda Hulugalla, Thilini A.N. Mahakapuge, Nadeeka Nethmini, Naveed Iqbal, Barana Jayawardana, Lakmal Ranathunga

published 03 Jun 2026

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In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian, Yuanbin Zhang, Yuanhao Shen, Pengcheng Xiao, Daifeng Zhang, Jiadong Xie, Xiong Li, Duo Chen, Kongfa Hu, Chenjun Hu

published 18 May 2026

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In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

published 14 May 2026

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Study on hydration characteristics and micromechanical properties of illite based on molecular dynamics

Mian Li, Zhangping Yan, Yang Xu, Qiuqi Chen, Yuhang Zhou, Xin Tang

published 12 May 2026

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Sodium nitrite promotes atherosclerosis via IL-1β: Network toxicology and machine learning insights

HaoBo Yang, YunFeng Yu, YongHui Zhang, YaNan Bai, YaRu Shi, WeiXiong Jian

published 05 May 2026

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An analysis method of local entropy changes from atomic fluctuations

Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, Kazushi Fujimoto

published 30 Apr 2026

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Genomic and structural analysis of the endocannabinoid system in Moroccans: A novel CNR1 variant (V392A) impairs CB1 receptor stability

Hanane Abbou, Rihab Festali, Mohammed Walid Chemao-Elfihri, Mohammed Hakmi, Souad Kartti, Saber Boutayeb, Lahcen Belyamani, Rachid Eljaoudi

published 30 Apr 2026

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