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DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Abstract : We present the open-source python package DockOnSurf which automates the generation and optimization of low-energy adsorption configurations of molecules on extended surfaces and nanoparticles. DockOnSurf is especially geared towards handling polyfunctional flexible adsorbates. The use of this high-throughput workflow allows to carry out the screening of adsorbate-surface configurations in a systematic, customizable and traceable way, while keeping the focus on the chemically relevant structures.
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https://hal.archives-ouvertes.fr/hal-03377107
Contributor : Carine Michel Connect in order to contact the contributor
Submitted on : Thursday, October 14, 2021 - 8:10:51 AM
Last modification on : Tuesday, January 4, 2022 - 6:29:18 AM
Long-term archiving on: : Saturday, January 15, 2022 - 6:09:37 PM

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Carles Martí, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, et al.. DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces. Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩. ⟨hal-03377107⟩

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