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

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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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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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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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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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Nanobody engineering: computational modelling and design for biomedical and therapeutic applications by Nehad S. El Salamouni, Jordan H. Cater, Lisanne M. Spenkelink, Haibo Yu

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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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