Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries by Hiroaki Tatsumi, C.R. Kao, Hiroshi Nishikawa

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Molecular Dynamics Simulation to Study the Oil/Water Interfacial Behavior of Nanoemulsions Stabilized by Different Emulsifiers by YANG Yishuang, XIONG Housheng, XIE Xin’an, LI Pan, DU Bing, LI Lu

Subjects: “…molecular dynamics simulation; octenyl succinic anhydride-modified starch; tween-80/span-80; lecithin; interfacial behavior; nanoemulsion…”
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HA198 mutations in H9N2 avian influenza: molecular dynamics insights into receptor binding by Rui Zhu, Rui Zhu, Rui Zhu, Jie Wu, Ruiying Chen, Mo Zhou, Mo Zhou, Mo Zhou, Shinuo Cao, Shinuo Cao, Shinuo Cao, Zhi Wu, Zhi Wu, Zhi Wu, Ligang Wang, Lei Zhang, Shanyuan Zhu, Shanyuan Zhu, Shanyuan Zhu

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Leveraging Non-Covalent Adaptable Networks to Stabilize Drug-Polymer Systems in Supersaturated Solutions: A Computational and Experimental Approach by Arif Budiman, Taufik Muhammad Fakih, Sandra Megantara, Muchtaridi Muchtaridi, Diah Lia Aulifa

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A strategy to improve the adsorption capacity of OPs-dye pollutants from the aqueous environment using adsorbents based on 2D transition metal carbides (V2CTx) by Ali Bina, Heidar Raissi

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Exploring novel and potent glycogen synthase kinase-3β inhibitors through systematic drug designing approach by Shabir Ahmad Ganai, Suma Mohan, Shahid Ahmad Padder

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Synthesis of polyfarnesene based on aqueous free-radical polymerization and molecular dynamics simulation of its properties by WU Ming-li, JIANG Jing, WANG Xiao-yu, WANG Can-cai, WANG Qing-fu, CAO Lan?鄢

Subjects: “…polyfarnesene， water phase free radical polymerization，crosslinking agent， molecular dynamics simulation， glass transition temperature，mechanical property ，…”
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Neuromorphic, physics-informed spiking neural network for molecular dynamics by Vuong Van Pham, Temoor Muther, Amirmasoud Kalantari Dahaghi

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Identification of natural compound inhibitors for substrate-binding site of MTHFD2 enzyme: Insights from structure-based drug design and biomolecular simulations by Nisarg Rana, Priyanka Solanki, Rukmankesh Mehra, Anu Manhas

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Co-Localized in Amyloid Plaques Cathepsin B as a Source of Peptide Analogs Potential Drug Candidates for Alzheimer’s Disease by Marilena K. Theodoropoulou, Konstantina D. Vraila, Nikos C. Papandreou, Georgia I. Nasi, Vassiliki A. Iconomidou

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Hydrogen bond interactions of coumarin-153 in molecular solvents: molecular dynamics and principal component analysis by Goloviznina, Kateryna, Dudariev, Dmytro, Miannay, François-Alexandre,  Kalugin, Oleg, Koverga, Volodymyr, Takamuku, Toshiyuki, Vitale, Raffaele, Idrissi, Abdenacer

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pH‐Dependent Assembly and Stability of Toll‐Like Receptor 3/dsRNA Signaling Complex: Insights from Constant pH Molecular Dynamics and Metadynamics Simulations by Penghui Li, Mingsong Shi, Yibo Wang, Qiong Liu, Xiubo Du, Xiaohui Wang

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Design, Expression, and Inhibitory Effects of Antagonistic Single-Chain Platelet-Derived Growth Factor on Lung Cancer Cells by Salim Alhafyan

Subjects: “…: platelet-derived growth factor; pdgf; antagonist; cancer; molecular dynamics simulation; receptor dimerization; escherichia coli expression; mtt assay.…”
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Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

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THEORETICAL METHODS FOR INVESTIGATING PROTEIN THERMOSTABILITY AND THEIR APPLICATIONS IN BIOLOGY by N. A. Alemasov, E. S. Fomin

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Based on theoretical design simultaneous analysis of multiple neonicotinoid pesticides in beeswax by deep eutectic solvents extraction combined with UHPLC-MS/MS by Guodong Mu, Sha Yan, Fei Pan, Haitao Xu, Xu Jing, Xiaofeng Xue

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Prediction of influence of helical structure on shape memory behavior of thermosetting resin useing molecular dynamics simulation by Shuaijiang Ma, Qi Zhang, Xuyan Li, Jilei Xu, Ping Chen

Subjects: “…Molecular dynamic…”
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Disrupting the network of co-evolving amino terminal domain residues relieves mitochondrial calcium uptake inhibition by MCUb by Danielle M. Colussi, Ryan Grainger, Megan Noble, Taylor Lake, Murray Junop, Peter B. Stathopulos

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Shock wave attenuation in a high-entropy alloy with pre-existing dislocation network by Hongcai Xie, Guoxiang Shen, Zhichao Ma, Wei Zhang, Hongwei Zhao, Luquan Ren

Subjects: “…Molecular dynamic…”
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In silico molecular docking and molecular dynamic simulation of agarwood compounds with molecular targets of Alzheimer’s disease  [version 2; peer review: 2 approved, 1 not approve... by Tewin Tencomnao, Krishna Swamy V. K. D, Prem Kumar Borugadda, Vishwambar Vishnu Bhandare, Vishal S. Patil, Phaniendra Alugoju

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