Dominant solvation effects from the primary shell of hydration: Approximation for molecular dynamics simulations

Biopolymers ◽  
1995 ◽  
Vol 35 (2) ◽  
pp. 171-178 ◽  
Author(s):  
Dmitrii Beglov ◽  
Beno�t Roux
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solvation Effects ◽  
Dynamics Simulations

Solvation effects on the vibrational modes in hydrated bicarbonate clusters

2018 ◽  
Vol 20 (6) ◽  
pp. 4571-4578 ◽  
Author(s):  
Xiangtao Kong ◽  
Shou-Tian Sun ◽  
Ling Jiang ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Harmonic Analysis ◽  
Molecular Dynamics Simulations ◽  
Vibrational Modes ◽  
Solvation Effects ◽  
Dynamics Simulations

Harmonic analysis and ab initio molecular dynamics simulations reveal the solvation effects on the vibrational modes of HCO3−(H2O)n.

Solvation effects on the N–O and O–H stretching modes in hydrated NO3−(H2O)n clusters

2018 ◽  
Vol 20 (42) ◽  
pp. 26918-26925 ◽  
Author(s):  
Huiyan Li ◽  
Xiangtao Kong ◽  
Ling Jiang ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Solvation Effects ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations reveal the solvation effects on the N–O and O–H stretching modes of NO3−(H2O)n.

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