Time-Dependent Spectral Shifts in Tryptophan Fluorescence: Bridging Experiments with Molecular Dynamics Simulations

2015 ◽  
pp. 29-69 ◽  
Author(s):  
Dmitri Toptygin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Tryptophan Fluorescence ◽  
Time Dependent ◽  
Spectral Shifts ◽  
Dynamics Simulations

Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

ChemPhysChem ◽  
2008 ◽  
Vol 9 (14) ◽  
pp. 2099-2103 ◽  
Author(s):  
Ivano Tavernelli ◽  
Marie-Pierre Gaigeot ◽  
Rodolphe Vuilleumier ◽  
Carlos Stia ◽  
Marie-Anne Hervé du Penhoat ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Time Dependent ◽  
Water Radiolysis ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

scholarly journals Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study

2020 ◽  
Vol 22 (3) ◽  
pp. 1611-1623
Author(s):  
Mattia Migliore ◽  
Andrea Bonvicini ◽  
Vincent Tognetti ◽  
Laure Guilhaudis ◽  
Marc Baaden ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

TDDFT coupled with molecular dynamics simulations are used for β-turn characterization by ECD spectroscopy.

Aggregation of Oligoarginines at Phospholipid Membranes: Molecular Dynamics Simulations, Time-Dependent Fluorescence Shift, and Biomimetic Colorimetric Assays

2013 ◽  
Vol 117 (39) ◽  
pp. 11530-11540 ◽  
Author(s):  
Mario Vazdar ◽  
Erik Wernersson ◽  
Morteza Khabiri ◽  
Lukasz Cwiklik ◽  
Piotr Jurkiewicz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Time Dependent ◽  
Phospholipid Membranes ◽  
Colorimetric Assays ◽  
Dynamics Simulations

Time-dependent distance restraints in molecular dynamics simulations

1989 ◽  
Vol 157 (4) ◽  
pp. 289-294 ◽  
Author(s):  
Andrew E. Torda ◽  
Ruud M. Scheek ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Time Dependent ◽  
Distance Restraints ◽  
Dynamics Simulations

scholarly journals Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein

2018 ◽  
Vol 20 (16) ◽  
pp. 11067-11080 ◽  
Author(s):  
Pau Armengol ◽  
Lasse Spörkel ◽  
Ricard Gelabert ◽  
Miquel Moreno ◽  
Walter Thiel ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Molecular Dynamics Simulations ◽  
Fluorescence Spectrum ◽  
Fluorescent Protein ◽  
Slow Motion ◽  
Time Dependent ◽  
Dynamics Simulations

QM/MM molecular dynamics simulations allow understanding the time dependent fluorescence spectrum of a GFP mutant with ultrafast proton-transfer.

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