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Molecular docking and molecular dynamics simulation studies of GPR40 receptor–agonist interactions
Journal of Molecular Graphics and Modelling, 2010In order to explore the agonistic activity of small-molecule agonists to GPR40, AutoDock and GROMACS software were used for docking and molecular dynamics studies. A molecular docking of eight structurally diverse agonists (six carboxylic acids (CAs) agonist, and two non-carboxylic acids (non-CAs) agonist) was performed and the differences in their ...
Weiliang Zhu +5 more
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Molecular Pharmaceutics, 2013
While the effects of hydrophilic excipients in enhancing the dissolution rate of water-insoluble drugs have been validated, the underlying mechanism remains poorly understood, particularly at a molecular level. In this work, a combination of docking calculations and MD simulations was applied to investigate the molecular interactions between ...
Jie-Xin Wang +3 more
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While the effects of hydrophilic excipients in enhancing the dissolution rate of water-insoluble drugs have been validated, the underlying mechanism remains poorly understood, particularly at a molecular level. In this work, a combination of docking calculations and MD simulations was applied to investigate the molecular interactions between ...
Jie-Xin Wang +3 more
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MIL-100(Fe) a Potent Adsorbent of Dacarbazine: Experimental and Molecular Docking Simulation
Chemical Engineering Journal, 2022Mahdi Barjasteh +3 more
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Molecular Dynamics Simulation and Docking of MUC1 O-Glycopeptide
Advances in computer performance and computational simulations allow increasing sophistication in applications in biological systems. Molecular dynamics (MD) simulations are especially suitable for studying conformation, dynamics, and interaction of flexible biomolecules such as free glycans and glycopeptides.Ryoka, Kokubu +3 more
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Application Repository and Science Gateway for Running Molecular Docking and Dynamics Simulations
2012Molecular docking and dynamics studies are of considerable importance in a range of disciplines including molecular biology, drug design, environmental studies, psychology, etc. Using in silico tools to support or even to substitute wet laboratory work could help better focusing the laboratory experiments resulting not only in considerable saving of ...
Terstyanszky G. +7 more
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Journal of Molecular Modeling
Human estrogen-related receptor γ (hERRγ) is a key protein involved in various endocrines and metabolic signaling. Numerous environmental endocrine-disrupting chemicals (EDCs) can impact related physiological activities through receptor signaling pathways.
Ying, Sun +3 more
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Human estrogen-related receptor γ (hERRγ) is a key protein involved in various endocrines and metabolic signaling. Numerous environmental endocrine-disrupting chemicals (EDCs) can impact related physiological activities through receptor signaling pathways.
Ying, Sun +3 more
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Molecular docking, 3D-QASR and molecular dynamics simulations of benzimidazole Pin1 inhibitors
Physical Chemistry Chemical PhysicsMolecular docking, 3D-QSAR, dynamics simulations, free energy and decomposition calculation between Pin1 protein and benzimidazole Pin1 inhibitors.
Min Liu +4 more
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