Thermodynamic and kinetic characterization of a β-hairpin peptide in solution: An extended phase space sampling by molecular dynamics simulations in explicit water

2005 ◽  
Vol 59 (3) ◽  
pp. 510-518 ◽  
Author(s):  
Isabella Daidone ◽  
Andrea Amadei ◽  
Alfredo Di Nola
Keyword(s):  
Molecular Dynamics ◽  
Phase Space ◽  
Molecular Dynamics Simulations ◽  
Extended Phase Space ◽  
Kinetic Characterization ◽  
Extended Phase ◽  
Dynamics Simulations ◽  
Explicit Water

Characterization of the structural ensembles of p53 TAD2 by molecular dynamics simulations with different force fields

2018 ◽  
Vol 20 (13) ◽  
pp. 8676-8684 ◽  
Author(s):  
Yanhua Ouyang ◽  
Likun Zhao ◽  
Zhuqing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Structural Ensembles ◽  
Dynamics Simulations

The conformations of p53 TAD2 in complexes and sampled in simulations with five force fields.

scholarly journals Structural characterization of the saxitoxin-targeting APTSTX1 aptamer using optical tweezers and molecular dynamics simulations

PLoS ONE ◽  
2019 ◽  
Vol 14 (11) ◽  
pp. e0222468
Author(s):  
Nathalie Casanova-Morales ◽  
Nataniel L. Figueroa ◽  
Karol Alfaro ◽  
Felipe Montenegro ◽  
Nelson P. Barrera ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Optical Tweezers ◽  
Structural Characterization ◽  
Dynamics Simulations
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