Files for MD simulation of the interaction between LCC-ICCG cutinase and PET polymer

Published December 14, 2023 | Version v1

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500 ns MD simulation of Cutinase adsorption onto the PET surface and cutinase in water.

MD simulations were done using Gromacs package

Force field:Charmm36

Files

Name	Size
enz_in_water_final.pdb md5:93d3975ff590c4babb4e185f3d8417b1	3.0 MB	Download
enz_in_water_initial.pdb md5:d8ac2204a38b827899365773a3c42bf2	3.0 MB	Download
enz_pet_final.pdb md5:f220a09299341617d574cb5c8bd9acb3	4.7 MB	Download
enz_pet_initial.pdb md5:9d3dffefd5c4930a3bbeb0f9d04ee223	4.7 MB	Download

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Zenodo

License: Creative Commons Attribution 4.0 International

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