scholarly journals Fundamental limitations of the time-dependent Stokes shift for investigating protein hydration dynamics

2019 ◽  
Vol 21 (8) ◽  
pp. 4435-4443 ◽  
Author(s):  
Esther Heid ◽  
Daniel Braun
Keyword(s):  
Stokes Shift ◽  
Time Dependent ◽  
Protein Hydration ◽  
Large Protein ◽  
Fundamental Limitations ◽  
Hydration Dynamics

In the TDSS measured in protein systems, large protein contributions fully obscure hydration dynamics.

scholarly journals Changes in protein hydration dynamics by encapsulation or crowding of ubiquitin: strong correlation between time-dependent Stokes shift and intermolecular nuclear Overhauser effect

RSC Advances ◽  
2019 ◽  
Vol 9 (63) ◽  
pp. 36982-36993 ◽  
Author(s):  
Philipp Honegger ◽  
Esther Heid ◽  
Stella Schmode ◽  
Christian Schröder ◽  
Othmar Steinhauser
Keyword(s):  
Strong Correlation ◽  
Nuclear Overhauser Effect ◽  
Stokes Shift ◽  
Time Dependent ◽  
Protein Hydration ◽  
Overhauser Effect ◽  
Intermolecular Noe ◽  
Nuclear Overhauser ◽  
Local Protein ◽  
Hydration Dynamics

Changes in local protein hydration dynamics caused by encapsulation or crowding are reflected in the TDSS and the intermolecular NOE alike.

Protein hydration dynamics in aqueous solution

1996 ◽  
Vol 103 ◽  
pp. 227 ◽  
Author(s):  
Vladimir P. Denisov ◽  
Bertil Halle
Keyword(s):  
Aqueous Solution ◽  
Protein Hydration ◽  
Hydration Dynamics

Effects of Long-Range Electrostatics on Time-Dependent Stokes Shift Calculations

2009 ◽  
Vol 5 (8) ◽  
pp. 1959-1967 ◽  
Author(s):  
Kristina E. Furse ◽  
Steven A. Corcelli
Keyword(s):  
Long Range ◽  
Stokes Shift ◽  
Time Dependent

scholarly journals Site-Resolved Measurements of Protein Hydration Dynamics

2015 ◽  
Vol 108 (2) ◽  
pp. 48a
Author(s):  
Bryan S. Marques ◽  
Christine Jorge ◽  
Nathaniel V. Nucci ◽  
Bertrand E. Garcia-Moreno ◽  
A. Joshua Wand
Keyword(s):  
Protein Hydration ◽  
Hydration Dynamics

The Photoluminescence Properties of the Alkali Metals Functionalized Adamantane Studied by Using Linear-Response Time-Dependent Density Functional Theory (TD-DFT) Calculations

2015 ◽  
Vol 1131 ◽  
pp. 117-122
Author(s):  
Nikorn Shinsuphan ◽  
Sriprajak Krongsuk ◽  
Vittaya Amornkitbamrung
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Stokes Shift ◽  
Time Dependent ◽  
Photoluminescence Properties ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Td Dft ◽  
Dependent Density

The photoluminescence properties of pristine adamantane molecule have been calculated by time-dependent density functional theory (TD-DFT) within the hybrid functional level. This study aims to investigate the luminescence properties of the pristine adamantane molecule and its functionalized with neutral and ion of alkali metal to form C10H16-nXn structure (where X is Li, Li+, Na and Na+ atoms, n=1). The electronic gap of the pristine adamantane (7.15 eV) is too wide, leading to an insulator property. While all the functionalized adamantanes exhibit semiconducting behavior. The absorption and emission energies of the original structure are 6.51 eV and 5.63 eV, respectively which are in good agreement with experimental results. The pure adamantane exhibits a broad photoluminescence peak in the ultraviolet region (UV). The Stokes shift of the transition between vertical and emission is 0.88 eV which agrees well with the previous work that measures the Stokes shift of 0.7 eV. The modification of adamantane indicates that the absorption and emission gaps substantially decreases. Substituting with alkali metal causes the photoluminescence onset can be shifted from the UV to the near-IR region. These results suggest that pure and the alkali metal functionalized adamantane molecules are promoting as candidate materials for the opto-electronic applications in the ultraviolet to infrared spectral regions.

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