scholarly journals Transport of polymer-modified nanoparticles in nanochannels coated with polymers

RSC Advances ◽  
2019 ◽  
Vol 9 (67) ◽  
pp. 38944-38951
Author(s):  
Lujuan Li ◽  
Qianqian Cao ◽  
Hao Liu ◽  
Zhiqing Gu ◽  
Ying Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Explicit Solvent ◽  
Solvent Model ◽  
Explicit Solvent Model ◽  
Dynamics Simulations

Using molecular dynamics simulations based on explicit-solvent model, we study migration of polymer-modified nanoparticles through nanochannels coated with polymers.

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

2020 ◽  
Vol 22 (15) ◽  
pp. 8021-8034
Author(s):  
Daniel Sadowsky ◽  
J. Samuel Arey
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Energies ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Ionic Solutes

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water.

scholarly journals Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides

2020 ◽  
Vol 16 (4) ◽  
pp. 2561-2569 ◽  
Author(s):  
Plamen Dobrev ◽  
Sahithya Phani Babu Vemulapalli ◽  
Nilamoni Nath ◽  
Christian Griesinger ◽  
Helmut Grubmüller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Constant Ph ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
Constant Ph Molecular Dynamics
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