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

Carles Martí (1) , Sarah Blanck (1) , Ruben Staub (1) , Sophie Loehlé (2) , Carine Michel (1) , Stephan N. Steinmann (1)

1 LC - Laboratoire de Chimie - UMR5182
2 CReS - TOTAL, Centre de recherche de Solaize

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

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, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩. ⟨hal-03377107⟩