An integrative analysis reveals cancer risk associated with artificial sweeteners by Jumin Xie, Ying Zhu, Zixuan Yang, Zhang Yu, Mingzhi Yang, Qingzhi Wang

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Multi-stage structure-based virtual screening approach combining 3D pharmacophore, docking and molecular dynamic simulation towards the identification of potential selective PARP-1 inhibitors by Mahmoud A. El Hassab, Wagdy M. Eldehna, Ghaneya S. Hassan, Sahar M. Abou-Seri

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Mechanistic insights into endosomal escape by sodium oleate-modified liposomes by Ebrahim Sadaqa, Satrialdi, Fransiska Kurniawan, Diky Mudhakir

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Topological graphs: a review of some of our achievements and perspectives in physical chemistry and homogeneous catalysis by Bougueroua, Sana, Aboulfath, Ylène, Cimas, Alvaro, Hashemi, Ali,  Pidko, Evgeny A., Barth, Dominique, Gaigeot, Marie-Pierre

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Residue-resolved insights into the stabilization of therapeutic proteins by excipients: A case study of two monoclonal antibodies with arginine and glutamate by Tobias M. Prass, Patrick Garidel, Lars V. Schäfer, Michaela Blech

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Mathematical Modeling of Properties and Structures of Crystals: From Quantum Approach to Machine Learning by Grzegorz Matyszczak, Christopher Jasiak, Gabriela Rusinkiewicz, Kinga Domian, Michał Brzozowski, Krzysztof Krawczyk

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Indirubin-3′-oxime as a dual-action agent: mitigating heat-induced male infertility in Drosophila melanogaster and inhibiting soluble epoxide hydrolase by Nguyen Viet Phong, Hyo-Sung Kim, Yan Zhao, Eunbyul Yeom, Seo Young Yang

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Synergistic mixture of Parthenium hysterophorus L. extract and potassium iodide as a novel efficient composite inhibitor on steel corrosion in sulfuric acid by Hao Wu, Shuduan Deng, Dandan Shao, Gaofei Wei, Juan Xu, Xianghong Li

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Effect of NH4+ on the hydrothermal formation of calcium sulfate hemihydrate whiskers from fluorogypsum by Jianping Zhu, Qilin Wang, Zuolin Wang, Haixia Liu, Huachun Yang, Surendra P. Shah, Yadong Bian

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Methicillin-Resistant Staphylococcus aureus: Docking-Based Virtual Screening and Molecular Dynamics Simulations to Identify Potential Penicillin-Binding Protein 2a Inhibitors from Natural Flavonoids by Motahareh Masumi, Fatemeh Noormohammadi, Fatemeh Kianisaba, Fatemeh Nouri, Mohammad Taheri, Amir Taherkhani

“…The stability of docked poses associated with the top-ranked flavonoids was tested by performing molecular dynamics (MD) in 10 nanoseconds (ns) computer simulations. …”
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Molecular dynamics simulation dataset for xSiO2−yB2O3−(1−x−y)Na2O glassesMendeley Data by Michel Mama Toulou, Paul C.M. Fossati, Cindy L. Rountree

“…Another limitation is that existing experimental datasets do not regularly sample a large section of the phase diagram, which makes the determination of systematic trends difficult. Molecular dynamics (MD) simulations are an excellent tool to gather different structural, physical, thermodynamic and mechanical properties on the same glass sample. …”
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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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Density functional theory and molecular dynamics simulation-based bioprospection of Agathosma betulina essential oil metabolites against protein tyrosine phosphatase 1B for interventive antidiabetic therapy by Oluwaseye Adedirin, Rukayat A. Abdulsalam, Khadeejah O. Nasir-Naeem, Ayenitaju A. Oke, Akolade O. Jubril, Saheed Sabiu

“…This study bioprospects the antidiabetic potential of metabolites in Agathosma betulina (Buchu) essential oil through computational analysis of their ability to inhibit protein tyrosine phosphatase 1B (PTP1B), a therapeutic diabetes target. Molecular dynamic simulation, supported by DFT analysis, revealed that compounds linalylanthranilate (−20.18 kcal/mol) and γ-diosphenol (−16.49 kcal/mol) found in the oil exhibited stronger PTP1B inhibition than ursolic acid (−15.98 kcal/mol). …”
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Molecular investigation on active compounds in papaya leaves (Carica papaya Linn) as anti-malaria using network pharmacology, molecular docking, clustering-based analysis and molecular dynamics simulation by Arwansyah Arwansyah, Sitti Rahmawati, Siti Nuryanti, Yenni Yusuf, Hartono, Abdur Rahman Arif

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The Architecture of BaTiO₃ Nanoparticles Synthesis via Temperature-Responsive for Improved Oil Recovery: A Molecular Dynamics Simulation and Core-Flooding Experimental Study by Surajudeen Sikiru, Hassan Soleimani, Amir Rostami, Leila Khodapanah

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Molecular Simulation of Graphene Growth Reactions at Various Temperatures Derived from Benzene in Coal Tar Aromatic Hydrocarbons by Shuhan Zhao, Zhongyang Luo, Mengxiang Fang, Qinhui Wang, Jianmeng Cen

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Computational design of drug candidates for influenza A virus subtype H1N1 by inhibiting the viral neuraminidase-1 enzyme by Tambunan Usman Sumo Friend, Parikesit Arli Aditya, Dephinto Yonaniko, Sipahutar Feimmy Ruth Pratiwi

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C. perfringens enterotoxin-claudin pore complex: Models for structure, mechanism of pore assembly and cation permeability by Santhosh Kumar Nagarajan, Joy Weber, Daniel Roderer, Jörg Piontek

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Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations by Izabella Rodrigues Fonseca da Silva, Luís Felipe Guerreiro Martins, Julliane Yoneda

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Designing a broad-spectrum multi-epitope subunit vaccine against leptospirosis using immunoinformatics and structural approaches by Guneswar Sethi, Guneswar Sethi, Young Kyu Kim, Su-Cheol Han, Jeong Ho Hwang, Jeong Ho Hwang

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