where 𝑟 𝑎𝑛𝑎𝑙𝑦𝑡𝑒 (𝑡) is the radial distance of the center of mass of the selected analyte atoms at time t, defined in the cylindrical coordinate system, and 𝑟 𝑆𝑊𝑁𝑇 is the radius of the (9,4)-SWCNT. Here, we are quantifying the percentage of time in a total trajectory for which the analyte molecules are bound to the sensor conjugate. From the contact area calculations, we imposed a condition to exclude the frames where the analyte molecules are not binding to either the ssDNA-SWCNT corona or the SWCNT surface and are somewhere in the water box. We concurred that if the analyte molecules were far away from the ssDNA-SWCNT conjugate in the water box the contact area with ssDNA-SWCNT/SWCNT would be near 0, so we excluded all those frames and counted only the number of times the contact areas were greater than 1, which signified that the analyte molecules were in the proximity of the ssDNA-SWCNT conjugate. Ultimately, we divided the count of times the analytes molecules were bound to the nanosensor conjugate by the total number of frames to get the percentage of binding time for each molecule of each analyte type.