scholarly journals Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study

ChemPhysChem ◽  
2014 ◽  
Vol 15 (15) ◽  
pp. 3282-3290 ◽  
Author(s):  
Artur Nenov ◽  
Silvio a Beccara ◽  
Ivan Rivalta ◽  
Giulio Cerullo ◽  
Shaul Mukamel ◽  
...  
Keyword(s):  
Simulation Study ◽  
First Principles ◽  
Conformational Dynamics ◽  
Electronic Spectroscopy ◽  
Aromatic Residues

Conformational dynamics in bulk polyethylene: A molecular dynamics simulation study

1994 ◽  
Vol 101 (1) ◽  
pp. 788-797 ◽  
Author(s):  
Richard H. Boyd ◽  
Richard H. Gee ◽  
Jie Han ◽  
Yong Jin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Conformational Dynamics ◽  
Dynamics Simulation

scholarly journals Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

2014 ◽  
Vol 1040-1041 ◽  
pp. 295-303 ◽  
Author(s):  
Artur Nenov ◽  
Ivan Rivalta ◽  
Shaul Mukamel ◽  
Marco Garavelli
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
Electronic Spectroscopy

A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells

2013 ◽  
Vol 412 ◽  
pp. 13-21 ◽  
Author(s):  
Anwesa Karmakar ◽  
Jyoti Roy Choudhuri ◽  
Vivek K. Yadav ◽  
Bhabani S. Mallik ◽  
Amalendu Chandra
Keyword(s):  
Simulation Study ◽  
First Principles ◽  
Spectral Diffusion ◽  
Ion Hydration ◽  
Hydration Shells
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