Universal nanohydrophobicity predictions using virtual nanoparticle library

Universal nanohydrophobicity predictions using virtual nanoparticle library

Blog Article

Abstract To facilitate the Headlamps and Components 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 Pin 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 critical physicochemical properties of new nanomaterials before synthesis, guiding nanomaterial design.