scholarly journals Assessment of an anisotropic coarse-grained model for cis-1,4-polybutadiene: a bottom-up approach

Soft Matter ◽  
2021 ◽  
Author(s):  
Ioannis Tanis ◽  
Bernard Rousseau ◽  
Laurent Soulard ◽  
Claire A. Lemarchand
Keyword(s):  
Polymer Melts ◽  
Coarse Grained ◽  
Bottom Up ◽  
Coarse Grained Model

This work presents a generic anisotropic bottom-up coarse-grained approach for polymer melts and it is tested thoroughly and successfully.

scholarly journals Quantitative Prediction of pH-Controlled Ionization of Oligopeptides

2020 ◽  
Author(s):  
Raju Lunkad ◽  
Anastasiia Murmiliuk ◽  
Pascal Hebbeker ◽  
Milan Boublík ◽  
Zdeněk Tošner ◽  
...  
Keyword(s):  
Electrostatic Interactions ◽  
Weak Acid ◽  
Coarse Grained ◽  
Quantitative Prediction ◽  
Bottom Up ◽  
Coarse Grained Model ◽  
Flexible Polymer ◽  
Acid And Base ◽  
Base Side ◽  
Capillary Zone

Weak ampholytes are ubiquitous in nature and commonly found in artificial pH-responsive systems. However, our limited understanding of their ionisation response and the lack of predictive capabilities hinder the bottom-up design of such systems. Here, we used a coarse-grained model of a flexible polymer with weakly ionisable monomer units to quantitatively analyse the ionisation behaviour of two oligopeptides. Differences in ionisation response between oligopeptides and monomeric amino acids showed that electrostatic interactions between weak acid and base side chains play a key role in oligopeptide ionisation, as predicted by our model. Moreover, by comparing our simulations with experimental results from potentiometric titration, capillary zone electrophoresis and NMR, we demonstrated that our model reliably predicts the ionisation response and electrophoretic mobilities of various peptide sequences. Ultimately, our model is the first step towards using predictive bottom-up design of responsive ampholytes to tailor their properties as a function of charge and pH.<br>

A structure-based coarse-grained model for polymer melts

2001 ◽  
Vol 114 (2) ◽  
pp. 1020 ◽  
Author(s):  
Reinier L. C. Akkermans ◽  
W. J. Briels
Keyword(s):  
Polymer Melts ◽  
Coarse Grained ◽  
Coarse Grained Model

scholarly journals Quantitative Prediction of pH-Controlled Ionization of Oligoampholytes

2020 ◽  
Author(s):  
Raju Lunkad ◽  
Anastasiia Murmiliuk ◽  
Pascal Hebbeker ◽  
Milan Boublík ◽  
Zdeněk Tošner ◽  
...  
Keyword(s):  
Electrostatic Interactions ◽  
Weak Acid ◽  
Coarse Grained ◽  
Quantitative Prediction ◽  
Bottom Up ◽  
Coarse Grained Model ◽  
Flexible Polymer ◽  
Acid And Base ◽  
Base Side ◽  
Capillary Zone

Weak ampholytes are ubiquitous in nature and commonly found in artificial pH-responsive systems. However, our limited understanding of their ionisation response and the lack of predictive capabilities hinder the bottom-up design of such systems. Here, we used a coarse-grained model of a flexible polymer with weakly ionisable monomer units to quantitatively analyse the ionisation behaviour of two oligopeptides. Differences in ionisation response between oligopeptides and monomeric amino acids showed that electrostatic interactions between weak acid and base side chains play a key role in oligopeptide ionisation, as predicted by our model. Moreover, by comparing our simulations with experimental results from potentiometric titration, capillary zone electrophoresis and NMR, we demonstrated that our model reliably predicts the ionisation response and electrophoretic mobilities of various peptide sequences. Ultimately, our model is the first step towards using predictive bottom-up design of responsive ampholytes to tailor their properties as a function of charge and pH.<br>

Developing Coarse-Grained Force Fields of Poly (methylmethacrylate-b-2-vinylpyridine) from Atomistic Simulation

2012 ◽  
Vol 562-564 ◽  
pp. 123-128 ◽  
Author(s):  
Bo Du ◽  
Zi Lu Wang ◽  
Xue Hao He
Keyword(s):  
Mechanical Properties ◽  
Force Field ◽  
Self Assembly ◽  
Atomistic Simulation ◽  
Polymer Melts ◽  
Coarse Grained ◽  
Atomistic Simulations ◽  
Inversion Method ◽  
Coarse Grained Model ◽  
Vinyl Pyridine

A coarse-grained force field for poly (methylmethacrylate-b-2-vinyl pyridine) is developed based on the Iterative Boltzmann Inversion method. The proposed coarse-grained model, successfully reproduced the properties of the polymer melts obtained from atomistic simulations, may provide an efficient way to study their mechanical properties and self-assembly behaviors.

A highly coarse-grained model to simulate entangled polymer melts

2012 ◽  
Vol 136 (14) ◽  
pp. 144903 ◽  
Author(s):  
You-Liang Zhu ◽  
Hong Liu ◽  
Zhong-Yuan Lu
Keyword(s):  
Polymer Melts ◽  
Coarse Grained ◽  
Coarse Grained Model ◽  
Entangled Polymer ◽  
Entangled Polymer Melts
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