Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air–water interface

2014 ◽  
Vol 16 (46) ◽  
pp. 25573-25582 ◽  
Author(s):  
Mirza Galib ◽  
Gabriel Hanna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Carbonic Acid ◽  
Bulk Water ◽  
Water Interface ◽  
Air Water Interface ◽  
Dynamics Simulations ◽  
Dissociation Barrier

Ab initio molecular dynamics simulations of carbonic acid (H2CO3) at the air–water interface yield a lower dissociation barrier than in bulk water.

Reactivity of aldehydes at the air–water interface. Insights from molecular dynamics simulations and ab initio calculations

2015 ◽  
Vol 13 (6) ◽  
pp. 1673-1679 ◽  
Author(s):  
Marilia T. C. Martins-Costa ◽  
Francisco F. García-Prieto ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Rate Constant ◽  
Water Interface ◽  
Air Water Interface ◽  
Order Of Magnitude ◽  
Dynamics Simulations

Computer simulations show that solvation effects at the air–water interface significantly influence the chemistry of aldehydes, enhancing for instance the benzaldehyde photolysis rate constant by one order of magnitude.

Behavior of β-Amyloid 1−16 at the Air−Water Interface at Varying pH by Nonlinear Spectroscopy and Molecular Dynamics Simulations

2011 ◽  
Vol 115 (23) ◽  
pp. 5873-5880 ◽  
Author(s):  
Abigail E. Miller ◽  
Poul B. Petersen ◽  
Christopher W. Hollars ◽  
Richard J. Saykally ◽  
Jan Heyda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonlinear Spectroscopy ◽  
Water Interface ◽  
Air Water Interface ◽  
Β Amyloid ◽  
Dynamics Simulations

scholarly journals The Air-Water Interface Stabilises Alpha-Helical Conformations of the Insulin B-Chain

2019 ◽  
Author(s):  
David Cheung
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bulk Solution ◽  
Water Interface ◽  
Helical Structures ◽  
Air Water Interface ◽  
Dynamics Simulations

Using enhanced molecular dynamics simulations the structure of the insulin B-chain was investigated at the air-water interface and in bulk solution. Significant differences in the conformational behaviour between these environments were found, with the air-water interface stabilising the formation of alpha-helical structures.

The Air-Water Interface Stabilises Alpha-Helical Conformations of the Insulin B-Chain

2019 ◽  
Author(s):  
David Cheung
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bulk Solution ◽  
Water Interface ◽  
Helical Structures ◽  
Air Water Interface ◽  
Dynamics Simulations

Using enhanced molecular dynamics simulations the structure of the insulin B-chain was investigated at the air-water interface and in bulk solution. Significant differences in the conformational behaviour between these environments were found, with the air-water interface stabilising the formation of alpha-helical structures.

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