scholarly journals Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model

2020 ◽  
Vol 16 (3) ◽  
pp. 1866-1881 ◽  
Author(s):  
Victor Ovchinnikov ◽  
Simone Conti ◽  
Edmond Y. Lau ◽  
Felice C. Lightstone ◽  
Martin Karplus
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Shell Model ◽  
Solvation Shell ◽  
Quasi Equilibrium ◽  
Dynamics Simulations

scholarly journals Hydration interactions beyond the first solvation shell in aqueous phenolate solution

2020 ◽  
Vol 22 (35) ◽  
pp. 19940-19947
Author(s):  
Roberto Cota ◽  
Ambuj Tiwari ◽  
Bernd Ensing ◽  
Huib J. Bakker ◽  
Sander Woutersen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Solvation Shell ◽  
Water Molecules ◽  
Functional Theory ◽  
Ultrafast Vibrational Spectroscopy ◽  
Dynamics Simulations

We investigate the orientational dynamics of water molecules solvating phenolate ions using ultrafast vibrational spectroscopy and density functional theory-based molecular dynamics simulations.

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