Molecular dynamics simulations of PAMAM dendrimer-encapsulated Au nanoparticles of different sizes under different pH conditions

2017 ◽  
Vol 137 ◽  
pp. 144-152 ◽  
Author(s):  
Po-Yu Yang ◽  
Shin-Pon Ju ◽  
Ying-Chen Chuang ◽  
Hsing-Yin Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Au Nanoparticles ◽  
Pamam Dendrimer ◽  
Ph Conditions ◽  
Dynamics Simulations

scholarly journals Force Calculations for DNA-PAMAM Dendrimer Interactions from Molecular Dynamics Simulations

2009 ◽  
Vol 96 (3) ◽  
pp. 366a
Author(s):  
Kathleen M. Mills ◽  
Brad Orr ◽  
Mark Banaszak Holl ◽  
Ioan Andricioaei
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pamam Dendrimer ◽  
Dynamics Simulations

Molecular dynamics simulations of the alloying process of Cu/Au nanoparticles with different sizes

2020 ◽  
pp. 2150005
Author(s):  
Shouqi Cao ◽  
Haochen Zuo ◽  
He Xin ◽  
Lixin Zhou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Temperature ◽  
Industrial Production ◽  
Au Nanoparticles ◽  
Coalescence Process ◽  
Three Stages ◽  
Dynamics Simulations ◽  
Outer Area ◽  
Sintering Neck

The coalescence of particles extensively exists in the industrial production and nature, which is of great research significance. This paper examined the alloying process of Cu/Au nanoparticles with different sizes by molecular dynamics (MDs) simulations. The coalescence process presents three stages which can be divided by the contact and fusion. The alloying processes of Cu/Au nanoparticles with different sizes had contacted with each other before the heating at 300 K. The Au atoms diffused through the outer area of the sintering neck before the nanoparticles were fused into one particle. The coalescence had become severe after the systems reached the melting temperature. The different systems showed different sintering rate.

pH effects on the structural dynamics of cutinase from Trichoderma reesei: insights from molecular dynamics simulations

2015 ◽  
Vol 11 (11) ◽  
pp. 3149-3155 ◽  
Author(s):  
Mei Lin Duan ◽  
Lin Liu ◽  
Juan Du ◽  
Xiao Jun Yao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Trichoderma Reesei ◽  
Structural Dynamics ◽  
Conformational Changes ◽  
Ph Effects ◽  
Ph Conditions ◽  
Dynamics Simulations

The influence of different pH conditions on conformational changes of Tr cutinase was investigated using molecular dynamics simulations.

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