Neural network potentials for exploring condensed phase chemical reactivity by Gomez, Axel, de la Puente, Miguel, David, Rolf, Laage, Damien

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Repurposing antiviral drugs targeting the PARP-1 and HER2 pathways with multifaceted impacts through integrated network analysis and molecular mechanics by Uma Maheshwari Mugundan, Praveen Sekar, Rajanandh Muhasaparur Ganesan

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Characterizing the hard and soft nanoparticle-protein corona with multilayer adsorption by Oriol Vilanova, Oriol Vilanova, Alberto Martinez-Serra, Marco P. Monopoli, Giancarlo Franzese, Giancarlo Franzese

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Parametric Studies of Polyacrylamide Adsorption on Calcite Using Molecular Dynamics Simulation by Keat Yung Hue, Jin Hau Lew, Omar K. Matar, Paul F. Luckham, Erich A. Müller

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Mechanical damage and failure mechanisms of chlorite by molecular dynamics by Li Liu, Xinlong Li, Runqing Zhang, Ran Ji, Wenhao He, Huaizhong Shi, Zhongwei Huang, Yongxin Li, Gaojian Fan, Songqing Zhao

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Achieving enhanced stabilization and controlled release of curcumin via cross-linked polydopamine particles by Majid Moussaei, Ebrahim Tajik, Vahid Haddadi-Asl, S. Ali Mazloumi, Helia Heydarinasab, Elahe Abdollahi, Fatemeh Haj-Sadeghi, Hanie Ahmadi, Mohammad Reza Gholizadeh

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Molecular dynamics simulation of the interaction between polybutylene terephthalate and A3 during thermal-oxidative aging by Kong Lingze, Sun Weiqi, Zhao Hongqiang, Zhou Wei, Guo Feng, Zhou Bin, Shi Yumin, Li Li, Li Kun, Zhong Ruiqi

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Research on thermal aging characteristics of silicone rubber composite materials for dry-type distribution transformers by Li Woyang, Zhou Lijun, Qian Yunyun, Lei Qian, Xia Yingyi, Wang Dongyang

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Tuning Isomerism Effect in Organic Bulk Additives Enables Efficient and Stable Perovskite Solar Cells by Qi Zhang, Qiangqiang Zhao, Han Wang, Yiguo Yao, Lei Li, Yulin Wei, Ruida Xu, Chenyang Zhang, Erik O. Shalenov, Yongguang Tu, Kai Wang, Mingjia Xiao

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Discovery of anti-Ebola virus multi-target inhibitors from traditional Chinese medicine database using molecular screening, biophysical investigation, and binding free energy calcu... by Abbas Khan, Abrar Mohammad Sayaf, Anwar Mohammad, Fahad M. Alshabrmi, Tarek Benameur, Dong-Qing Wei, Kar Kheng Yeoh, Abdelali Agouni

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Organophosphate esters inhibit enzymatic proteolysis through non-covalent interactions by Zeming Wang, Wei Zhang, Xiaojie Hu, Yanzheng Gao

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Hemoglobin-Derived Antioxidant Peptides from Beef Cattle in Ningxia: Identification Based on Computerized Screening and Molecular Docking by XU Feiran, WANG Yu, WANG Xiaojing, CUI Wei, WANG Yongkun, ZHOU Hui, WANG Zhaoming, CAI Kezhou, ZHANG Bao, XU Baocai

Subjects: “…computerized screening; molecular simulation; hemoglobin of ningxia beef cattle; antioxidant peptides; identification…”
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The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal by CHEN Xiangyuan, LIU Xingyu, YAO Yutong, ZHAO Zining

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Viral entry mechanisms: the role of molecular simulation in unlocking a key step in viral infections by Mariana Valério, Carolina C. Buga, Manuel N. Melo, Cláudio M. Soares, Diana Lousa

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A review on molecular simulation application in the field of coal macromolecular structure by Cong YANG, Peng XIA, Niuniu ZOU, Huan YANG, Yin YU, Biao ZHU

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Molecular simulation study of CO2 and O2 adsorption characteristics and diffusion pattern in coal body at atmospheric pressure by JIA Tinggui, WU Xingyu, QU Guona

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Construction of molecular structure model of bituminous coal and study on adsorption characteristics of C2H4 and C2H2 by Ji Wu, Zongxiang Li, Shuoran Huang, Cong Ding

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