Universal nanohydrophobicity predictions using virtual nanoparticle library

Autor:	Wenyi Wang, Xiliang Yan, Linlin Zhao, Daniel P. Russo, Shenqing Wang, Yin Liu, Alexander Sedykh, Xiaoli Zhao, Bing Yan, Hao Zhu
Jazyk:	angličtina
Rok vydání:	2019
Předmět:	Nanohydrohobicity Surface chemistry Surface simulations Nanomaterials design Virtual nanoparticle library Predictive model Information technology T58.5-58.64 Chemistry QD1-999
Zdroj:	Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-5 (2019)
Druh dokumentu:	article
ISSN:	1758-2946
DOI:	10.1186/s13321-019-0329-8
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/037788bcc5bc4cc395558efaeb0b618d Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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