Combinatorial Coarse-Graining of Molecular Dynamics Simulations for Detecting Relationships between Local Configurations and Overall Conformations

2018 ◽  
Vol 14 (11) ◽  
pp. 6026-6034 ◽  
Author(s):  
Ka Chun Ho ◽  
Donald Hamelberg
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Coarse Graining ◽  
Dynamics Simulations

A test of systematic coarse-graining of molecular dynamics simulations: Transport properties

2013 ◽  
Vol 139 (9) ◽  
pp. 094107 ◽  
Author(s):  
Chia-Chun Fu ◽  
Pandurang M. Kulkarni ◽  
M. Scott Shell ◽  
L. Gary Leal
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Coarse Graining ◽  
Dynamics Simulations

A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties

2012 ◽  
Vol 137 (16) ◽  
pp. 164106 ◽  
Author(s):  
Chia-Chun Fu ◽  
Pandurang M. Kulkarni ◽  
M. Scott Shell ◽  
L. Gary Leal
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Molecular Dynamics Simulations ◽  
Coarse Graining ◽  
Dynamics Simulations

Coarse graining and adsorption in bottlebrush--colloid mixtures

Soft Matter ◽  
2021 ◽  
Author(s):  
Pietro Corsi ◽  
Álvaro González García ◽  
Elia Roma ◽  
Tecla Gasperi ◽  
Barbara Capone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Coarse Graining ◽  
Adsorption Properties ◽  
Consistent Field ◽  
Self Consistent ◽  
Theoretical Predictions ◽  
Self Consistent Field ◽  
Dynamics Simulations

We study the adsorption properties in bottlebrushes/colloids binary mixtures, by combining scaling theories, theoretical predictions, Self-Consistent Field Computations (SCFC), and Molecular Dynamics simulations. In particular, we focus on adsorption in...

scholarly journals Coarse-graining RNA nanostructures for molecular dynamics simulations

2010 ◽  
Vol 7 (3) ◽  
pp. 036001 ◽  
Author(s):  
Maxim Paliy ◽  
Roderick Melnik ◽  
Bruce A Shapiro
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Coarse Graining ◽  
Dynamics Simulations
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