Derivation and Assessment of a New Set of Ab Initio Potentials and Its Application to Molecular Dynamics Simulations of Biological Molecules in Vacuo, in Crystal and in Aqueous Solution

1997 ◽  
pp. 217-250
Author(s):  
MISAKO AIDA
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Biological Molecules ◽  
Ab Initio Potentials ◽  
Dynamics Simulations

Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations

2008 ◽  
Vol 4 (12) ◽  
pp. 2108-2121 ◽  
Author(s):  
Elizabeth C. Beret ◽  
José M. Martínez ◽  
Rafael R. Pappalardo ◽  
Enrique Sánchez Marcos ◽  
Nikos L. Doltsinis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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