Exploring the mechanism of how tvMyb2 recognizes and binds ap65-1 by molecular dynamics simulations and free energy calculations

2016 ◽  
Vol 12 (1) ◽  
pp. 76-84 ◽  
Author(s):  
Wei-Kang Li ◽  
Qing-Chuan Zheng ◽  
Hong-Xing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Free Energy Calculations ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Energy Calculations ◽  
Dynamics Simulations

Molecular dynamic simulations and MMPBSA calculations of tvMyb2-ap65-1 complex and its mutants, our work give important information to understand the interactions between tvMyb2-ap65-1.

Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions

2020 ◽  
Vol 22 (19) ◽  
pp. 10431-10437 ◽  
Author(s):  
Sung Sakong ◽  
Axel Groß
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Metal Electrode ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

Water structures on a Pt(111) metal electrode critically depend on the electrochemical conditions, as shown by ab initio molecular dynamics simulations.

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