Skip to main content
. Author manuscript; available in PMC: 2022 Sep 28.
Published in final edited form as: Angew Chem Int Ed Engl. 2022 Mar 15;61(14):e202201980. doi: 10.1002/anie.202201980

Figure 6.

Figure 6.

Computational studies of selected peptoids on Au surfaces. A) The adsorption free energy of the COM of Pep-4 on Au(100) and Au(111) calculated using PBMetaD. The x-axis indicates the orthogonal distance between the center of mass of Pep-4 and the surface that is represented by the average position of the top layer Au atoms. B) The probability distribution function of the center of mass of the aromatic rings orthogonal to Au surfaces. C), D) The side views of Pep-4 on Au(100) and Au(111) from unbiased MD simulations. Atoms are shown in the following color schemes: Au (golden), carbon (cyan), oxygen (red), nitrogen (blue), chlorine (green), and hydrogen (white). Water molecules are translucent for clarity. E) The adsorption free energy of peptoids on Au(100) and Au(111), as well as the relative difference between the two facets. Values for Pep-1 are adopted from previous work.