Universal nanohydrophobicity predictions using virtual nanoparticle library

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

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish (US)
Article number6
JournalJournal of Cheminformatics
Volume11
Issue number1
DOIs
StatePublished - Jan 18 2019

Fingerprint

gold
Gold
Nanostructured materials
Nanoparticles
nanoparticles
predictions
Medical nanotechnology
Hydrophobicity
hydrophobicity
Nanostructures
simulation
synthesis

All Science Journal Classification (ASJC) codes

  • Library and Information Sciences
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design

Keywords

  • Nanohydrohobicity
  • Nanomaterials design
  • Predictive model
  • Surface chemistry
  • Surface simulations
  • Virtual nanoparticle library

Cite this

Wang, Wenyi ; Yan, Xiliang ; Zhao, Linlin ; Russo, Daniel P. ; Wang, Shenqing ; Liu, Yin ; Sedykh, Alexander ; Zhao, Xiaoli ; Yan, Bing ; Zhu, Hao. / Universal nanohydrophobicity predictions using virtual nanoparticle library. In: Journal of Cheminformatics. 2019 ; Vol. 11, No. 1.
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Wang, W, Yan, X, Zhao, L, Russo, DP, Wang, S, Liu, Y, Sedykh, A, Zhao, X, Yan, B & Zhu, H 2019, 'Universal nanohydrophobicity predictions using virtual nanoparticle library', Journal of Cheminformatics, vol. 11, no. 1, 6. https://doi.org/10.1186/s13321-019-0329-8

Universal nanohydrophobicity predictions using virtual nanoparticle library. / Wang, Wenyi; Yan, Xiliang; Zhao, Linlin; Russo, Daniel P.; Wang, Shenqing; Liu, Yin; Sedykh, Alexander; Zhao, Xiaoli; Yan, Bing; Zhu, Hao.

In: Journal of Cheminformatics, Vol. 11, No. 1, 6, 18.01.2019.

Research output: Contribution to journalArticle

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AU - Wang, Wenyi

AU - Yan, Xiliang

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AU - Russo, Daniel P.

AU - Wang, Shenqing

AU - Liu, Yin

AU - Sedykh, Alexander

AU - Zhao, Xiaoli

AU - Yan, Bing

AU - Zhu, Hao

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