Molecular Dynamics Simulations of DNA Using the Generalized Born Solvation Model:  Quantitative Comparisons with Explicit Solvation Results

2004 ◽  
Vol 108 (28) ◽  
pp. 10113-10119 ◽  
Author(s):  
Zara A. Sands ◽  
Charles A. Laughton
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solvation Model ◽  
Generalized Born ◽  
Dynamics Simulations ◽  
Explicit Solvation

Solvation chemical shifts of perylenic antenna molecules from molecular dynamics simulations

2014 ◽  
Vol 16 (40) ◽  
pp. 22309-22320 ◽  
Author(s):  
Nergiz Özcan ◽  
Jiří Mareš ◽  
Dage Sundholm ◽  
Juha Vaara
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Shifts ◽  
Solvation Model ◽  
Nmr Chemical Shifts ◽  
Dynamics Simulations ◽  
Distinct Features

Solvent-induced carbon-13 NMR chemical shifts of nine candidate antenna molecules were analysed using a dynamic solvation model, revealing the distinct features of perimeter and inside nuclear sites.

scholarly journals Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

2012 ◽  
Vol 8 (5) ◽  
pp. 1542-1555 ◽  
Author(s):  
Andreas W. Götz ◽  
Mark J. Williamson ◽  
Dong Xu ◽  
Duncan Poole ◽  
Scott Le Grand ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Generalized Born ◽  
Dynamics Simulations
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