Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study

2020 ◽  
Vol 41 (26) ◽  
pp. 2228-2239 ◽  
Author(s):  
Umberto Raucci ◽  
Fulvio Perrella ◽  
Greta Donati ◽  
Maria Zoppi ◽  
Alessio Petrone ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Methanol Solution ◽  
Nonaqueous Solvents ◽  
Ab Initio Molecular Dynamics ◽  
Implicit Solvation ◽  
Solvation Model ◽  
Implicit Solvation Model ◽  
Gfp Chromophore

Ab initio molecular dynamics with a continuum solvation model

2003 ◽  
Vol 118 (3) ◽  
pp. 1089-1100 ◽  
Author(s):  
Hans Martin Senn ◽  
Peter M. Margl ◽  
Rochus Schmid ◽  
Tom Ziegler ◽  
Peter E. Blöchl
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Continuum Solvation ◽  
Solvation Model ◽  
Continuum Solvation Model
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