Molecular dynamics simulations of the d(CCAACGTTGG)2 decamer in crystal environment: Comparison of atomic point-charge, extra-point, and polarizable force fields

2004 ◽  
Vol 121 (14) ◽  
pp. 6998-7008 ◽  
Author(s):  
Jason Baucom ◽  
Thomas Transue ◽  
Miguel Fuentes-Cabrera ◽  
J. M. Krahn ◽  
Thomas A. Darden ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Charge ◽  
Force Fields ◽  
Polarizable Force Fields ◽  
Atomic Point Charge ◽  
Dynamics Simulations ◽  
Extra Point

scholarly journals Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

2013 ◽  
Vol 138 (24) ◽  
pp. 244103 ◽  
Author(s):  
Magnus Schwörer ◽  
Benedikt Breitenfeld ◽  
Philipp Tröster ◽  
Sebastian Bauer ◽  
Konstantin Lorenzen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory ◽  
Polarizable Force Fields ◽  
Dynamics Simulations

scholarly journals Doping in Garnet-Type Electrolytes: Kinetic and Thermodynamic Effects from Molecular Dynamics Simulations

2019 ◽  
Author(s):  
Matthieu Mottet ◽  
Aris Marcolongo ◽  
Ivano Tavernelli ◽  
Teodoro Laino
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Polarizable Force Fields ◽  
Thermodynamic Effects ◽  
Dynamics Simulations ◽  
The Impact

Molecular modeling using polarizable force fields of W-doped lithium containing garnets to understand the various aspect of the impact of doping on the lithium dynamics and conductivity.<br>

scholarly journals Doping in Garnet-Type Electrolytes: Kinetic and Thermodynamic Effects from Molecular Dynamics Simulations

2019 ◽  
Author(s):  
Matthieu Mottet ◽  
Aris Marcolongo ◽  
Ivano Tavernelli ◽  
Teodoro Laino
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulations ◽  
Force Fields ◽  
Polarizable Force Fields ◽  
Thermodynamic Effects ◽  
Dynamics Simulations ◽  
The Impact

Molecular modeling using polarizable force fields of W-doped lithium containing garnets to understand the various aspect of the impact of doping on the lithium dynamics and conductivity.<br>

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