Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer

Abstract In this work we report the results acquired from molecular dynamics simulations as well as the optimization of different generations of polyamidoamine dendrimer. The analysis data revealed synthesized dendrimer as a suitable nanostructured candidate suitable for neutral as well as charged m...

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Autores principales:	Malvika Chawla, R. D. Kaushik, Jaspal Singh, Manila
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ffd48ac15c53416d91cc3291a4a8efe0
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spelling	oai:doaj.org-article:ffd48ac15c53416d91cc3291a4a8efe02021-12-02T11:57:57ZOptimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer10.1038/s41598-020-77540-x2045-2322https://doaj.org/article/ffd48ac15c53416d91cc3291a4a8efe02020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-77540-xhttps://doaj.org/toc/2045-2322Abstract In this work we report the results acquired from molecular dynamics simulations as well as the optimization of different generations of polyamidoamine dendrimer. The analysis data revealed synthesized dendrimer as a suitable nanostructured candidate suitable for neutral as well as charged molecule delivery due to the presence of both electrostatic potential and van der Waals forces. The methyl ester terminating groups of half-generation dendrimers with characteristic IR peaks for carbonyl at 1670.41 cm−1 tends to shift to 1514.17 cm−1 on conversion to amide group of full-generation dendrimer. The study includes the usage of detailed analysis, demonstrating how molecular dynamics affect the dendrimer complexation. The present investigations provide an unprecedented insight into the computational and experimental system that may be of general significance for the clinical application of dendrimers.Malvika ChawlaR. D. KaushikJaspal SinghManilaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Malvika Chawla R. D. Kaushik Jaspal Singh Manila Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer
description	Abstract In this work we report the results acquired from molecular dynamics simulations as well as the optimization of different generations of polyamidoamine dendrimer. The analysis data revealed synthesized dendrimer as a suitable nanostructured candidate suitable for neutral as well as charged molecule delivery due to the presence of both electrostatic potential and van der Waals forces. The methyl ester terminating groups of half-generation dendrimers with characteristic IR peaks for carbonyl at 1670.41 cm−1 tends to shift to 1514.17 cm−1 on conversion to amide group of full-generation dendrimer. The study includes the usage of detailed analysis, demonstrating how molecular dynamics affect the dendrimer complexation. The present investigations provide an unprecedented insight into the computational and experimental system that may be of general significance for the clinical application of dendrimers.
format	article
author	Malvika Chawla R. D. Kaushik Jaspal Singh Manila
author_facet	Malvika Chawla R. D. Kaushik Jaspal Singh Manila
author_sort	Malvika Chawla
title	Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer
title_short	Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer
title_full	Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer
title_fullStr	Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer
title_full_unstemmed	Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer
title_sort	optimization and computational studies evaluating molecular dynamics of eda cored polymeric dendrimer
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/ffd48ac15c53416d91cc3291a4a8efe0
work_keys_str_mv	AT malvikachawla optimizationandcomputationalstudiesevaluatingmoleculardynamicsofedacoredpolymericdendrimer AT rdkaushik optimizationandcomputationalstudiesevaluatingmoleculardynamicsofedacoredpolymericdendrimer AT jaspalsingh optimizationandcomputationalstudiesevaluatingmoleculardynamicsofedacoredpolymericdendrimer AT manila optimizationandcomputationalstudiesevaluatingmoleculardynamicsofedacoredpolymericdendrimer
_version_	1718394787129720832

Optimization and computational studies evaluating molecular dynamics of EDA cored polymeric dendrimer

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