BiSim Tool: a binding simulation tool to aid and simplify ligand-binding assay design and development.

Ligand-binding assays (LBAs) rely on the reversible, noncovalent binding between the analyte of interest and the assay reagents, and understanding their dynamic equilibrium is key to building robust LBA methods. Although the dynamic interplay of free and bound fractions can be calculated using mathematical models, these are not routinely applied. This approach is costly in terms of both assay development time and reagents, and can result in an under-exploration of the possible parameter combinations. Therefore, we have created a user-friendly simulation tool to facilitate LBA development (the BiSim Tool). We describe the models driving the mathematical simulations and the main features of our software solution by means of case studies, illustrating the tool's value in drug development. To support drug development for all patients worldwide, the BiSim Tool is now available as an open-source code project and as a free web-based tool at https://proteinbindingsimulation.shinyapps.io/BiSim-ProteinBindingSimulation [1].

Superior Water Sheeting Effect on Photocatalytic Titania Nanowire Coated Glass.

Simple, rapid, and inexpensive fabrication of self-cleaning glass surfaces based on wet chemical deposition of H2Ti3O7 (trititanate) and subsequent transformation of it into TiO2 (anatase) nanowires on pristine glass surfaces is reported. Despite the low, 55%, surface coverage, the nanowire roughened glass surface showed self-cleaning properties comparable to much thicker, over 100-nm-thick, TiO2 nanoparticle coated glasses. The superwettable surface showed 12° contact angle. Moreover, ultraviolet (UV) and natural light activated photocatalysis remained effective at enhancing the self-cleaning process in the case of the TiO2 nanowire coated glass. Time-resolved study of the water droplet spread in millisecond time scales revealed that capillary forces induced by the random nanowire network significantly enhance the water sheeting effect of these textured glass surfaces. Time-resolved experiments revealed that the spreading velocity of the droplets were enhanced by 19% for the TiO2 nanowire roughened surface and reached a v0 = 508 mm/s initial spreading speed. Outdoor experiments validated the concept that TiO2 nanowire coated glass possess self-cleaning properties with significantly reduced titania content compared to nanoparticle based films.