Universal nanohydrophobicity predictions using virtual nanoparticle library

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 n...

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Autores principales: Wang, Wenyi, Yan, Xiliang, Zhao, Linlin, Russo, Daniel P., Wang, Shenqing, Liu, Yin, Sedykh, Alexander, Zhao, Xiaoli, Yan, Bing, Zhu, Hao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Preliminary Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6689884/
https://www.ncbi.nlm.nih.gov/pubmed/30659400
http://dx.doi.org/10.1186/s13321-019-0329-8
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author Wang, Wenyi
Yan, Xiliang
Zhao, Linlin
Russo, Daniel P.
Wang, Shenqing
Liu, Yin
Sedykh, Alexander
Zhao, Xiaoli
Yan, Bing
Zhu, Hao
author_facet Wang, Wenyi
Yan, Xiliang
Zhao, Linlin
Russo, Daniel P.
Wang, Shenqing
Liu, Yin
Sedykh, Alexander
Zhao, Xiaoli
Yan, Bing
Zhu, Hao
author_sort Wang, Wenyi
collection PubMed
description 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. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1186/s13321-019-0329-8) contains supplementary material, which is available to authorized users.
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spelling pubmed-66898842019-08-15 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 J Cheminform Preliminary Communication 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. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1186/s13321-019-0329-8) contains supplementary material, which is available to authorized users. Springer International Publishing 2019-01-18 /pmc/articles/PMC6689884/ /pubmed/30659400 http://dx.doi.org/10.1186/s13321-019-0329-8 Text en © The Author(s) 2019 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Preliminary Communication
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
title Universal nanohydrophobicity predictions using virtual nanoparticle library
title_full Universal nanohydrophobicity predictions using virtual nanoparticle library
title_fullStr Universal nanohydrophobicity predictions using virtual nanoparticle library
title_full_unstemmed Universal nanohydrophobicity predictions using virtual nanoparticle library
title_short Universal nanohydrophobicity predictions using virtual nanoparticle library
title_sort universal nanohydrophobicity predictions using virtual nanoparticle library
topic Preliminary Communication
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6689884/
https://www.ncbi.nlm.nih.gov/pubmed/30659400
http://dx.doi.org/10.1186/s13321-019-0329-8
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