Optimization of Cortisol-Selective Molecularly Imprinted Polymers Enabled by Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Emma Daniels ◽  
Yasemin L. Mustafa ◽  
Carmelo Herdes ◽  
Hannah S. Leese
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecularly Imprinted Polymers ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Dynamics Simulations

Virtually imprinted polymers (VIPs): understanding molecularly templated materialsviamolecular dynamics simulations

2018 ◽  
Vol 20 (19) ◽  
pp. 13145-13152 ◽  
Author(s):  
S. Zink ◽  
F. A. Moura ◽  
P. Alves da Silva Autreto ◽  
D. S. Galvão ◽  
B. Mizaikoff
Keyword(s):  
Molecular Dynamics ◽  
Theoretical Model ◽  
Molecular Dynamics Simulations ◽  
Molecularly Imprinted Polymers ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Dynamics Simulations

Theoretical model of molecularly imprinted polymers based on molecular dynamics simulations.

Molecular dynamics approaches to the design and synthesis of PCB targeting molecularly imprinted polymers: interference to monomer–template interactions in imprinting of 1,2,3-trichlorobenzene

2014 ◽  
Vol 12 (5) ◽  
pp. 844-853 ◽  
Author(s):  
Dougal Cleland ◽  
Gustaf D. Olsson ◽  
Björn C. G. Karlsson ◽  
Ian A. Nicholls ◽  
Adam McCluskey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Molecularly Imprinted Polymers ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Molecularly Imprinted ◽  
Imprinted Polymers ◽  
Design And Synthesis

Molecular dynamic simulations identify MeOH as disrupting the FM–T interactions and reducing imprinting efficacy with 1,2,3-trichlorobenzene (2).

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