scholarly journals Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme

2017 ◽  
Vol 13 (11) ◽  
pp. 5647-5657 ◽  
Author(s):  
Thomas Tarenzi ◽  
Vania Calandrini ◽  
Raffaello Potestio ◽  
Alejandro Giorgetti ◽  
Paolo Carloni
Keyword(s):  
Open Boundary ◽  
Adaptive Resolution ◽  
Hydration Shells ◽  
Resolution Scheme

scholarly journals Towards open boundary molecular dynamics simulation of ionic liquids

2017 ◽  
Vol 19 (6) ◽  
pp. 4701-4709 ◽  
Author(s):  
Christian Krekeler ◽  
Luigi Delle Site
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Open Boundary ◽  
Adaptive Resolution ◽  
Grand Canonical

We extend the use of the adaptive resolution (AdResS) method in its grand canonical-like version (GC-AdResS) to the molecular dynamics simulation of 1,3-dimethylimidazolium chloride.

scholarly journals Mesoscopic Adaptive Resolution Scheme toward Understanding of Interactions between Sickle Cell Fibers

2017 ◽  
Vol 113 (1) ◽  
pp. 48-59 ◽  
Author(s):  
Lu Lu ◽  
He Li ◽  
Xin Bian ◽  
Xuejin Li ◽  
George Em Karniadakis
Keyword(s):  
Sickle Cell ◽  
Adaptive Resolution ◽  
Resolution Scheme
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