First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids
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چکیده
منابع مشابه
First Principles Molecular Dynamics Simulation of Solution
We summarize the preliminary results concerning the hydration structure of trivalent rare-earth ions and the charge localization process in DNA fibers obtained during this fiscal year using a first principles molecular dynamics approach. In the first case, we demonstrated that the free energy surface obtained using the metadynamics based on the Car-Parrinello molecular dynamics for the hydratio...
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simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water
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Spectroscopic, Docking and Molecular Dynamics Simulation Studies on the Interaction of Etofylline and Human Serum Albumin
The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...
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ژورنال
عنوان ژورنال: Scientific Reports
سال: 2018
ISSN: 2045-2322
DOI: 10.1038/s41598-018-29887-5