Universal nanohydrophobicity predictions using virtual nanoparticle library View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2019-12

AUTHORS

Wenyi Wang, Xiliang Yan, Linlin Zhao, Daniel P. Russo, Shenqing Wang, Yin Liu, Alexander Sedykh, Xiaoli Zhao, Bing Yan, Hao Zhu

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. More... »

PAGES

6

Identifiers

URI

http://scigraph.springernature.com/pub.10.1186/s13321-019-0329-8

DOI

http://dx.doi.org/10.1186/s13321-019-0329-8

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1111506103

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/30659400


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