Data

Molecular simulations of protein and peptide adsorption

The University of Adelaide
Mark Biggs (Aggregated by) Matthew Penna (Aggregated by) Meisam Kiamahalleh (Aggregated by) Milan Mijajlovic (Aggregated by)
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/55/598914e5cf2f0&rft.title=Molecular simulations of protein and peptide adsorption&rft.identifier=https://doi.org/10.4225/55/598914e5cf2f0&rft.publisher=The University of Adelaide&rft.description=The data set contains outputs of molecular dynamics simulations of peptide adsorption at solid/fluid interfaces. It is generated with the aim of discovering adsorption mechanisms and developing numerical methods for estimating free energy of adsorption. The results are expected to complement experimentally generated data and contribute in the design of new peptides, solid surfaces and solids in fields ranging from nanotechnology to medicine. The main tool use in generating the data set was the NAMD molecular dynamics software. Postprocessing of NAMD outputs was performed with the accompanying VMD molecular visualization package and custom built programs and scripts written mostly in C/C++ and Tcl.&rft.creator=Mark Biggs&rft.creator=Matthew Penna&rft.creator=Meisam Kiamahalleh&rft.creator=Milan Mijajlovic&rft.date=2023&rft_rights=CC-BY-4.0&rft_subject=Molecular Dynamics Simulations&rft_subject=protein absorption&rft_subject=peptide adsorption&rft_subject=Adsorption Mechanisms&rft_subject=Free energy of adsorption&rft_subject=Functional nanomaterials&rft_subject=Chemical Engineering Design&rft_subject=Nanobiotechnology&rft_subject=Nanoelectromechanical Systems&rft_subject=Nanoelectronics&rft_subject=Nanomaterials&rft_subject=Nanomanufacturing&rft_subject=Nanomedicine&rft_subject=Nanofabrication, Growth and Self Assembly&rft_subject=Membrane and Separation Technologies&rft_subject=Functional Materials&rft_subject=Medical Molecular Engineering of Nucleic Acids and Proteins&rft_subject=Regenerative Medicine (incl. Stem Cells and Tissue Engineering)&rft_subject=Medical molecular engineering of nucleic acids and proteins&rft_subject=Regenerative medicine (incl. stem cells)&rft_subject=Chemical engineering design&rft_subject=Separation technologies&rft_subject=Functional materials&rft_subject=Nanoelectromechanical systems&rft_subject=Nanofabrication, growth and self assembly&rft.type=dataset&rft.language=English Access the data
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The data set contains outputs of molecular dynamics simulations of peptide adsorption at solid/fluid interfaces. It is generated with the aim of discovering adsorption mechanisms and developing numerical methods for estimating free energy of adsorption. The results are expected to complement experimentally generated data and contribute in the design of new peptides, solid surfaces and solids in fields ranging from nanotechnology to medicine. The main tool use in generating the data set was the NAMD molecular dynamics software. Postprocessing of NAMD outputs was performed with the accompanying VMD molecular visualization package and custom built programs and scripts written mostly in C/C++ and Tcl.

Issued: 2017-08-08

Created: 2017-08-08

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Adsorption Mechanisms | Chemical Engineering Design | Chemical engineering design | Free energy of adsorption | Functional Materials | Functional materials | Functional nanomaterials | Medical Molecular Engineering of Nucleic Acids and Proteins | Medical molecular engineering of nucleic acids and proteins | Membrane and Separation Technologies | Molecular Dynamics Simulations | Nanobiotechnology | Nanoelectromechanical Systems | Nanoelectromechanical systems | Nanoelectronics | Nanofabrication, Growth and Self Assembly | Nanofabrication, growth and self assembly | Nanomanufacturing | Nanomaterials | Nanomedicine | Regenerative Medicine (incl. Stem Cells and Tissue Engineering) | Regenerative medicine (incl. stem cells) | Separation technologies | peptide adsorption | protein absorption |

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