Deciphering CSU pathogenesis: Network toxicologyand molecular dynamics of DOTP exposure by Fang Cao, Cui Guo, Jing Guo

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Identification of natural phytochemicals as AKT2 inhibitors using molecular docking and dynamics simulations as potential cancer therapeutics by Jibon Kumar Paul, Mahir Azmal, Md Naimul Haque Shohan, Mohua Mrinmoy, ANM Shah Newaz Been Haque, Omar Faruk Talukder, Ajit Ghosh

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An Experimental and Computational Study on the Effects of Ball Milling on the Physicochemical Properties and Digestibility of a Canna Starch/Tea Polyphenol Complex by Yizhou Wang, Kejun Di, Ying Sun, Xiaojing Li, Jiong Zheng, Fusheng Zhang

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Influence of Vacuum Precooling Pressure on SOD Enzyme Activity of Fresh Lycium barbarum and Molecular Dynamics Simulation by Hongbo ZHANG, Ningbo KANG, Lianghuan ZHOU, Jun ZHANG, Qianjin QU

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Topological ordering during flexible to rigid transitions in disordered networks by Micoulaut, Matthieu

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Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations by Domenica Rodriguez, Hyung Sub Sim, Eungyo Choi, Sung-Yup Kim, Jinsu Nam, Seungho Kim, Sungwook Leo Hong

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Identification of potent TMPRSS4 inhibitors through structural modeling and molecular dynamics simulations by Ismail Hdoufane, Mehdi Oubahmane, Youssef Habibi, Christelle Delaite, Mohammed M. Alanazi, Driss Cherqaoui

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Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane by Jinjun Chen, Zonglin Gu, Jose Manuel Perez-Aguilar, Yanbo Luo, Kuifeng Tian, Yuqi Luo

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Computational structure-based design of antiviral peptides as potential protein–protein interaction inhibitors of rabies virus phosphoprotein and human LC8 by Saman Rahmati, Fatemeh Zandi, Khadijeh Ahmadi, Ahmad Adeli, Niloofar Rastegarpanah, Massoud Amanlou, Behrouz Vaziri

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Effects of the crystallinity of fluoropolymer binders components in polymer-bonded explosives on shock Hugoniots: A computational study by Wen-yu Zhou, Hua-rong Li, Yong Han, Liu Liu, Hong Yang, Yang Zhou

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Exploring the impact of deleterious missense nonsynonymous single nucleotide polymorphisms in the DRD4 gene using computational approaches by Dipto Kumer Sarker, Pallobi Ray, Fayad Bin Abdus Salam, Shaikh Jamal Uddin

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Erratum: Integrative genomic analyses combined with molecular dynamics simulations reveal the impact of deleterious mutations of Bcl-2 gene on the apoptotic machinery and implicati... by Frontiers Production Office

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Integrative genomic analyses combined with molecular dynamics simulations reveal the impact of deleterious mutations of Bcl-2 gene on the apoptotic machinery and implications in ca... by Ghazi Elamin, Ghazi Elamin, Zhichao Zhang, Depika Dwarka, Kabange Kasumbwe, John Mellem, Nompumelelo P. Mkhwanazi, Paradise Madlala, Paradise Madlala, Mahmoud E. S. Soliman

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Study of Interface Adhesion Between Polyurethane and Aggregate Based on Surface Free Energy Theory and Molecular Dynamics Simulation by Zengping Zhang, Jiajun Ji, Xue Li, Zhongbao Shi, Junjie Wang

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Targeting aldose reductase using natural African compounds as promising agents for managing diabetic complications by Miriam E. L. Gakpey, Shadrack A. Aidoo, Toheeb A. Jumah, George Hanson, Siyabonga Msipa, Florence N. Mbaoji, Omonijo Bukola, Palesa C. Tjale, Mamadou Sangare, Hedia Tebourbi, Olaitan I. Awe

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Molecular Dynamics Simulation on the Mechanism of Shale Oil Displacement by Carbon Dioxide in Inorganic Nanopores by Chengshan Li, Hongbo Xue, Liping Rao, Fang Yuan, Zhongyi Xu, Tongtong He, Chengwei Ji, Zhengbin Wu, Jiacheng Yan

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Structural Analysis of Amylin and Amyloid β Peptide Signaling in Alzheimer’s Disease by Longsheng Xie, Christopher Lockhart, Steven R. Bowers, Dmitri K. Klimov, Mohsin Saleet Jafri

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Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study by Ouided Benslama, Sabrina Lekmine, Hamza Moussa, Hichem Tahraoui, Mohammad Shamsul Ola, Jie Zhang, Abdeltif Amrane

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Discovery of novel PRMT1 inhibitors: a combined approach using AI classification model and traditional virtual screening by Jungan Zhang, Yixin Ren, Yixin Ren, Yun Teng, Han Wu, Jingsu Xue, Lulu Chen, Xiaoyue Song, Yan Li, Ying Zhou, Zongran Pang, Zongran Pang, Hao Wang, Hao Wang, Hao Wang

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Investigating the effect of electric field amplitude on the thermal behavior of paraffin/Cu nanostructure in a tube containing non-connected rotating ribs using molecular dynamics... by Ahmed Shawqi Sadeq, Rassol Hamed Rasheed, Shaima Albazzaz, Mohammad N. Fares, Soheil Salahshour, Rozbeh Sabetvand

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