Journal
JOURNAL OF CHEMINFORMATICS
Volume 11, Issue -, Pages -Publisher
BMC
DOI: 10.1186/s13321-019-0329-8
Keywords
Nanohydrohobicity; Surface chemistry; Surface simulations; Nanomaterials design; Virtual nanoparticle library; Predictive model
Categories
Funding
- National Key R&D Program of China [2016YFA0203103]
- National Natural Science Foundation of China [91543204, 91643204]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB14030401]
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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.
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