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Water Channels in Fully Hydrated Cyanobacterial Photosystem II
Jun 7, 2023
Pantazis, Dimitrios; Sirohiwal, Abhishek, 2022, "Water Channels in Fully Hydrated Cyanobacterial Photosystem II", https://doi.org/10.17617/3.B2AKNU, Edmond, V2
Selected structures (in the Protein Data Bank format) from molecular dynamics simulations depicting water channels within fully hydrated Photosystem II. All structures are based on the 3WU2 PSII model, but with fully completed/remodeled protein sequence and cofactor assignment. T...
Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"
May 12, 2023
Iscen Akatay, Aysenur, 2023, "Simulation trajectories for "Acrylic Paints: An Atomistic View of the Polymer Structure and Effects of Environmental Pollutants"", https://doi.org/10.17617/3.4JHOMW, Edmond, V1
In this study, we develop a computational model to focus on how VOCs and water in the environment interact with the acrylic polymers found in modern paints. This dataset contains molecular dynamics simulation trajectories of acrylic polymers (PMMA, PEA and PnBA) and copolymers (...
CytochromeC_DFT
May 31, 2022
Anggara, Kelvin, 2022, "CytochromeC_DFT", https://doi.org/10.17617/3.VJ9ZIM, Edmond, V1
XYZ structures and trajectories for Cytochrome C modeling at the level of Density Functional Theory.
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