Bio-computational modeling, POM analysis and molecular dynamic simulation for novel synthetic quinolone and benzo[d][1,3]oxazine candidates as antimicrobial inhibitors by Doaa A. Elsayed, Mohamed E. Abdu, Mohammed A. Marzouk, Elsayed M. Mahmoud, Walaa H. El-Shwiniy, Andrew M. Spring, Wesam S. Shehab

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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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Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders by Muhammad Waleed Iqbal, Muhammad Shahab, Zakir ullah, Guojun Zheng, Irfan Anjum, Gamal A. Shazly, Atrsaw Asrat Mengistie, Xinxiao Sun, Qipeng Yuan

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Inhibitory effect of procyanidin B2 and tannin acid on cholesterol esterase and their synergistic effect with orlistat by Xiangxin Li, Yijing Pu, Haitao Jiang, Wenxiao Jiao, Wenjun Peng, Wenli Tian, Weibo Jiang, Xiaoming Fang

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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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Sculpting multi-epitope vaccine against Monkeypox viral strains using immunoinformatics by Zaira Rehman, Ammad Fahim, Maryam Irtash

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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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Exploring the inhibitory potential of xanthohumol on MEK1/2: a molecular docking and dynamics simulation investigation by Zohreh Gholizadeh Siahmazgi, Shiva Irani, Ali Ghiaseddin, Fereshteh Soutodeh, Zahra Gohari, Jaber Afifeh, Amirreza Pashapouryeganeh, Hilda Samimi, Mahmood Naderi, Parviz Fallah, Vahid Haghpanah

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Identifying natural inhibitors against FUS protein in dementia through machine learning, molecular docking, and dynamics simulation by Darwin Li

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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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Exploring Surface-Driven Mechanisms for Low-Temperature Sintering of Nanoscale Copper by Jingyan Li, Zixian Song, Zhichao Liu, Xianli Xie, Penghui Guan, Yiying Zhu

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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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Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies by Hatun A. Alomar, Wafaa M. El Kady, Asmaa A. Mandour, Amany A. Naim, Neveen I. Ghali, Taghreed A. Ibrahim, Noha Fathallah

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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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Computing ionization free energies of indicator dyes in micelles with fast growth alchemical transformation by Volodymyr Farafonov

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Mechanisms of breast cancer treatment using Gentiana robusta: evidence from comprehensive bioinformatics investigation by Bo Xiong, Xinxin Zhang, Dongzhi Sangji, Lianghong Ni, Mingjie Fan, Beibei Fan

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Elucidating the potential of EGFR mutated NSCLC and identifying its multitargeted inhibitors by Anakha D. Rajeeve, Ramasamy Yamuna, P. K. Krishnan Namboori

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