scholarly journals Polarizable Molecular Dynamics Simulations of DNA G-Quadruplexes Reveal Different Properties of Nucleobase Electronic Structure and Cation Binding

2020 ◽  
Vol 118 (3) ◽  
pp. 220a
Author(s):  
Justin A. Lemkul
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Molecular Dynamics Simulations ◽  
Cation Binding ◽  
Dynamics Simulations

scholarly journals Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

2014 ◽  
Vol 16 (21) ◽  
pp. 9760-9775 ◽  
Author(s):  
R. B. Gerber ◽  
D. Shemesh ◽  
M. E. Varner ◽  
J. Kalinowski ◽  
B. Hirshberg
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Recent Progress ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Trajectory Simulations

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

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