DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
Résumé
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.
Domaines
Chimie théorique et/ou physique
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dock-on-surf-a-python-code-for-the-high-throughput-screening-of-flexible-molecules-adsorbed-on-surfaces.pdf (2.7 Mo)
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