Universal nanohydrophobicity predictions using virtual nanoparticle library

Abstract Siren (Bluetooth) with Tilt/Shock To facilitate the development of new nanomaterials, especially nanomedicines, a novel computational approach was developed to precisely predict the hydrophobicity of gold nanoparticles (GNPs).The core of this study was to develop a large virtual gold nanoparticle (vGNP) library with computational nanostructure simulations.Based on the vGNP library, a nanohydrophobicity model was developed and then validated against externally synthesized and tested GNPs.This approach and resulted model is an efficient and effective universal tool to visualize and predict Bosch GSN36VW3VG critical physicochemical properties of new nanomaterials before synthesis, guiding nanomaterial design.