Universal nanohydrophobicity predictions using virtual nanoparticle library

• Main Authors: Wenyi Wang, Xiliang Yan, Linlin Zhao, Daniel P. Russo, Shenqing Wang, Yin Liu, Alexander Sedykh, Xiaoli Zhao, Bing Yan, Hao Zhu
• Format: Article
• Language: English
• Published: BMC 2019-01-01
• Series: Journal of Cheminformatics
• Subjects: Nanohydrohobicity; Surface chemistry; Surface simulations; Nanomaterials design; Virtual nanoparticle library; Predictive model
• Online Access: http://link.springer.com/article/10.1186/s13321-019-0329-8

Abstract 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 critical physicochemical properties of new nanomaterials before synthesis, guiding nanomaterial design.