Molecular dynamics simulations from putative transition states of α-spectrin SH3 domain

2007 ◽  
Vol 69 (3) ◽  
pp. 536-550 ◽  
Author(s):  
Xavier Periole ◽  
Michele Vendruscolo ◽  
Alan E. Mark
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transition States ◽  
Sh3 Domain ◽  
Dynamics Simulations

scholarly journals Dynamics of the Hck-SH3 domain: Comparison of experiment with multiple molecular dynamics simulations

2008 ◽  
Vol 9 (1) ◽  
pp. 95-103 ◽  
Author(s):  
David A. Horita ◽  
R. Andrew Byrd ◽  
Weixing Zhang ◽  
Thomas E. Smithgall ◽  
William H. Gmeiner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Sh3 Domain ◽  
Dynamics Simulations

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

2015 ◽  
Vol 11 (6) ◽  
pp. 2517-2524 ◽  
Author(s):  
Malte Döntgen ◽  
Marie-Dominique Przybylski-Freund ◽  
Leif C. Kröger ◽  
Wassja A. Kopp ◽  
Ahmed E. Ismail ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rate Constants ◽  
Transition States ◽  
Reaction Pathways ◽  
Reactive Molecular Dynamics ◽  
Automated Discovery ◽  
Dynamics Simulations
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