Ion cooperativity and the effect of salts on polypeptide structure – a molecular dynamics study of BBA5 in salt solutions

2013 ◽  
Vol 160 ◽  
pp. 191-206 ◽  
Author(s):  
Wen Jun Xie ◽  
Yi Qin Gao
Keyword(s):  
Molecular Dynamics ◽  
Salt Solutions ◽  
Polypeptide Structure

Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations ofN-Methylacetamide in Aqueous Salt Solutions

2010 ◽  
Vol 114 (2) ◽  
pp. 1213-1220 ◽  
Author(s):  
Jan Heyda ◽  
Jordan C. Vincent ◽  
Douglas J. Tobias ◽  
Joachim Dzubiella ◽  
Pavel Jungwirth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Peptide Bond ◽  
Salt Solutions ◽  
Ion Specificity ◽  
Aqueous Salt Solutions ◽  
Dynamics Simulations

The effect of Hofmeister anions on water structure at protein surfaces

2017 ◽  
Vol 19 (30) ◽  
pp. 20008-20015 ◽  
Author(s):  
Euihyun Lee ◽  
Jun-Ho Choi ◽  
Minhaeng Cho
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Stability ◽  
Md Simulation ◽  
Water Structure ◽  
Salt Solutions ◽  
Protein Surfaces ◽  
Orientational Distribution ◽  
Hofmeister Anions

To understand the effects of specific ions on protein–water interactions and the thermodynamic stability of proteins in salt solutions, we use a molecular dynamics (MD) simulation to examine the water structure, orientational distribution, and dynamics near the surface of ubiquitin.

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