How do the protonation states of E296 and D312 in OmpF and D299 and D315 in homologous OmpC affect protein structure and dynamics? Simulation studies

2014 ◽  
Vol 53 ◽  
pp. 226-234 ◽  
Author(s):  
Prapasiri Pongprayoon
Keyword(s):  
Protein Structure ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Structure And Dynamics ◽  
Protein Structure And Dynamics

Molecular simulations reveal that the long range fluctuations of human DPP III change upon ligand binding

2015 ◽  
Vol 11 (11) ◽  
pp. 3068-3080 ◽  
Author(s):  
A. Tomić ◽  
M. Berynskyy ◽  
R. C. Wade ◽  
S. Tomić
Keyword(s):  
Molecular Dynamics ◽  
Protein Structure ◽  
Molecular Dynamics Simulation ◽  
Ligand Binding ◽  
Long Range ◽  
Dynamics Simulation ◽  
Structure And Dynamics ◽  
Simulation Techniques ◽  
Conformational Landscape ◽  
Protein Structure And Dynamics

A range of molecular dynamics simulation techniques were applied to investigate the DPP III conformational landscape and the influence of ligand binding on the protein structure and dynamics.

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