Transient Interdomain Interactions Modulate the Monomeric Structural Ensemble and Self‐Assembly of Huntingtin Exon 1 by Priyesh Mohanty, Tien Minh Phan, Jeetain Mittal

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Proper molecular level tool to explore the structure-property relationships in elastomer nanocomposites by L. Q. Zhang, J. Liu

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Multiscale analysis of friction behavior at fretting interfaces by Zhinan Zhang, Shuaihang Pan, Nian Yin, Bin Shen, Jie Song

Subjects: “…molecular dynamics simulation…”
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Viscosity of Asphalt Binder through Equilibrium and Non-Equilibrium Molecular Dynamics Simulations by Xiancheng Hu, Xiaohan Huang, Yuanbin Zhou, Jiandong Zhang, Hongquan Lu

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Investigation of Adsorption and Young’s Modulus of Epoxy Resin–Sand Interfaces Using Molecular Dynamics Simulation by Dejian Shen, Xueran Pi, Lili Cai, Xin Wang, Chunying Wu, Ruixin Liu

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Dengue Virus Inhibitors as Potential Broad-Spectrum Flavivirus Inhibitors by Larisa Ivanova, Krystyna Naumenko, Margus Varjak, Sandra Koit, Yehudit Morozovsky, Andres Merits, Mati Karelson, Eva Zusinaite

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Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers by P. Divya, V. S. Jeba Reeda, P. Rajkumar, A. Amala Jeya Ranchani, R. Shahidha, Mudassar Shahid, Nazia Siddiqui, Saleem Javed

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Optimizing saffron bioactive extraction with deep eutectic solvents by Atefeh Saberi, Heidar Raissi, Ameneh Zaboli, Hassan Hashemzadeh

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Experimental and theoretical studies on antituberculosis activity of different benzimidazole derivatives by Suna Kızılyıldırım, Berfin Sucu, Muhammed Tilahun Muhammed, Senem Akkoç, Tuba Esatbeyoglu, Fatih Ozogul

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Molecular Components and Molecular Modelling for Asphalt: A Review by Zhijin Wang, Yuanbin Zhou, Jiandong Zhang, Xinlv Ji, Haifei Zhan

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Mechanisms of isorhamnetin inhibition of osteoclast differentiation: insights from molecular dynamics simulations and in vitro/in vivo experiments by Yi Zhou, Shaoshuo Li, Bowen Hong, Zihan Wang, Yang Shao, Mao Wu, Mao Wu, Jianwei Wang, Jianwei Wang

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Exploring tubulin-paclitaxel binding modes through extensive molecular dynamics simulations by Marine Bozdaganyan, Vladimir Fedorov, Ekaterina Kholina, Ilya Kovalenko, Nikita Gudimchuk, Philipp Orekhov

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Molecular Dynamics Simulation of Thermodynamic Properties of the Saturated Liquid Ammonia by Zhao Shengxi, Qi Yingxia, Zhou Shengping, Zhang Hua

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Arylpyrrole derivatives as anti-malarial agents- in vivo and in silico investigations by Chiamaka Gift Iwegbulam, Oluwatoba Emmanuel Oyeneyin, Ogunyemi Oderinlo, Damilola Alex Omoboyowa, Niyi Adelakun, Nash Oyekanmi, Idowu Olaposi Omotuyi

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A Synergistic anti-obesity effects of Phyllanthus urinaria and Adhatoda vasica nees formulation: An investigation in Swiss albino murine model by Pritimoni Das, Manas Das, Pranjan Barman, Naba Kumar Hazarika, Nabajyoti Goswami

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Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study by Bakul Akter, Silvia Aishee, Abdullah Hridoy, Md. Mehedi Hasan Pulok, Mohammad Ariful Islam, Antu Biswas, Aurna Patwary, Majedul Hoque, MD. Sazidul Islam, Md. Nipatul Hasan Nirob, Faisal Islam Chowdhury, Monir Uzzaman

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Exploring global natural product databases for NLRP3 inhibition: Unveiling novel combinatorial therapeutic strategy for hidradenitis suppurativa by Muhammad Suleman, Abduh Murshed, Abrar Mohammad Sayaf, Abbas Khan, Salman Ali Khan, Paola Maura Tricarico, Chiara Moltrasio, Abdelali Agouni, Kar Kheng Yeoh, Angelo Valerio Marzano, Sergio Crovella

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Insights into the Adsorptive Separation of Ethylene/Ethane in LTA-Type Zeolites by Xiaohui Zhao, Shixue Zhou, Magdy Abdelghany Elsayed, Zhongyuan Chen, Chunhui Jiang, Yongli Hu, Gumawa Windu Manggada

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Crack propagation in nanograined titanium diboride: Molecular dynamics study by Vadym Shvernyk, Alla Kuryliuk, Vasyl Kuryliuk

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Toughening mechanism of barium titanosilicate glass-ceramics by Daming Sun, Tao Du, Qi Zhang, Lars R. Jensen, Deyong Wang, Junwei Ding, Jianan Zhao, Morten M. Smedskjaer

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