Interaction of polyethylene nanoplastics with the plasma, endoplasmic reticulum, Golgi apparatus, lysosome and endosome membranes: A molecular dynamics study by Limei Xu, Zhenyu Ma, Jingyi Zhu, Zhuo Liu, Yuyang Song, Min Xiao, Jian Li, Xukai Jiang, Lushan Wang

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Concentration dependence of the retarding effect on tungsten recrystallization under high-dose helium ion implantation by Jiaguan Peng, Yuanfang Lu, Xiuli Zhu, Tiangang Zhang, Hanfeng Song, Bingchen Li, Long Cheng, Xiancai Meng, Hongxian Xie, Sijie Hao, Yuhao Li, Linyun Liang, Yue Yuan, Guang-Hong Lu

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Comparison of sodium ion diffusion between simplexes in different silicate glass systems using molecular dynamics simulations by Pham Thi Lien

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Structural stability of Calmodulin-target peptide complex at different temperatures based on molecular dynamics simulation by Jiayi Ding, Zhaoyang Ju, Tengfei Fu, Liyong Ding, Xinyi Yan, Bing Zhou, Mengting Yu, Chengsheng Ge

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Effect of Surface-Immobilized States of Antimicrobial Peptides on Their Ability to Disrupt Bacterial Cell Membrane Structure by Tong Lou, Xueqiang Zhuang, Jiangfan Chang, Yali Gao, Xiuqin Bai

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Material extrusion of topologically engineered architecture inspired by carbon-based interlocked petal-schwarzites by Rushikesh S. Ambekar, Leonardo V. Bastos, Douglas S. Galvao, Chandra S. Tiwary, Cristiano F. Woellner

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Oxygen Vacancies on Hydrated Anatase (101) Surfaces: Insights from Classical and Ab Initio Molecular Dynamics Simulations by Fredrik Grote, Alexander Lyubartsev

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Comprehensive theoretical and experimental analyses of 5-Bromo-2-Hydroxybenzaldehyde: insights into molecular stability and drug design by Mohammad Shaheer, Naveen Garg, Ana Aftab, Himanshu, Iram Jan, Shakeel Alvi, Akhilesh Kumar, Nazia Siddiqui, Saleem Javed, P. Divya, Mudassar Shahid

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Water Nanofilms Mediate Adhesion and Heat Transfer at Hematite‐Hydrocarbon Interfaces by Fionn Carman, Fernando Bresme, Billy Wu, Daniele Dini, James P. Ewen

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Insight into the interactions of fullerenes with biological membranes through molecular dynamics simulations by Nililla Nisoh, Viwan Jarerattanachat, Cristiano Dias, Jirasak Wong-Ekkabut

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Molecular Dynamics Simulations on the Mesophilic Enzyme Vibrio Cholerae Endonuclease I: Salt Effect Study by Djamila Benrezkallah

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A computational probe into the physicochemical properties of cyclodextrin-based deep eutectic solvents for extraction processes by Parisa Jahanbakhsh-Bonab, Zahra Khoshnazar, Jaber Jahanbin Sardroodi, Ehsan Heidaryan

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Targeting cholinergic dysfunction in Alzheimer’s disease: Development of next-generation galantamine derivatives by Zahra Keshavarz, Asadollah Hassankhani, Mehdi Yoosefian

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Human Target Proteins for Benzo(a)pyrene and Acetaminophen (And Its Metabolites): Insights from Inverse Molecular Docking and Molecular Dynamics Simulations by Yina Montero-Pérez, Nerlis Pájaro-Castro, Nadia Coronado-Posada, Maicol Ahumedo-Monterrosa, Jesus Olivero-Verbel

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Drug Repurposing for Targeting ISL LIM Homeobox 2 in Treatment of Endometriosis: A Computational Study by Soodeh Mahdian, Raha Favaedi, Gelareh Mikaeeli, Ashraf Moini, Maryam Shahhoseini

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Etonogestrel and Alzheimer's: A multi-scale computational approach to acetylcholinesterase inhibition by Kunal Bhattacharya, Nongmaithem Randhoni Chanu, Pukar Khanal, Atanu Bhattacharjee, Manodeep Chakraborty, Dibyajyoti Das

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Exploration of novel azole-quinoline hybrids as LdNMT inhibitors using in-silico approach; molecular docking, DFT, molecular dynamics simulations, MMGBSA and ADMET by Firoj Hassan, Waseem Ahmad Ansari, Sabahat Yasmeen Sheikh, Mohammad Faheem Khan, Tabrez Faruqui, Iqbal Azad, Maqsood A. Siddiqui, Abdulaziz A. Al-Khedhairy, Abdul Rahman Khan, Malik Nasibullah

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Discovery of Novel Natural Inhibitors of H5N1 Neuraminidase Using Integrated Molecular Modeling and ADMET Prediction by Afaf Zekri, Mebarka Ouassaf, Shafi Ullah Khan, Kannan R. R. Rengasamy, Bader Y. Alhatlani

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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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Electronic Properties of the Zirconium Crystal with Vacancies and Dynamics of Vacancies: ab-initio Calculations and Molecular Dynamics by V.O. Kharchenko, S.V. Kokhan

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