Further Insight into the Relaxation Dynamics of Photoexcited I-(H2O)nClusters

2003 ◽  
Vol 125 (33) ◽  
pp. 9904-9905 ◽  
Author(s):  
Qadir K. Timerghazin ◽  
Gilles H. Peslherbe
Keyword(s):  
Relaxation Dynamics ◽  
Insight Into

scholarly journals Insight into Inhibitor Binding in the Eukaryotic Proteasome: Computations of the 20S CP

2018 ◽  
Vol 19 (12) ◽  
pp. 3858
Author(s):  
Milan Hodošček ◽  
Nadia Elghobashi-Meinhardt
Keyword(s):  
Electrostatic Interactions ◽  
Active Sites ◽  
Sampling Period ◽  
Md Simulations ◽  
Structural Features ◽  
Relaxation Dynamics ◽  
Inhibitor Binding ◽  
Computational Analyses ◽  
Insight Into ◽  
Proteolytic Chamber

A combination of molecular dynamics (MD) simulations and computational analyses uncovers structural features that may influence substrate passage and exposure to the active sites within the proteolytic chamber of the 20S proteasome core particle (CP). MD simulations of the CP reveal relaxation dynamics in which the CP slowly contracts over the 54 ns sampling period. MD simulations of the SyringolinA (SylA) inhibitor within the proteolytic B 1 ring chamber of the CP indicate that favorable van der Waals and electrostatic interactions account for the predominant association of the inhibitor with the walls of the proteolytic chamber. The time scale required for the inhibitor to travel from the center of the proteolytic chamber to the chamber wall is on the order of 4 ns, accompanied by an average energetic stabilization of approximately −20 kcal/mol.

scholarly journals New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

2014 ◽  
Vol 16 (7) ◽  
pp. 3122-3133 ◽  
Author(s):  
Matthieu Sala ◽  
Oliver M. Kirkby ◽  
Stéphane Guérin ◽  
Helen H. Fielding
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Excited States ◽  
Energy Landscape ◽  
Electronic Structure Calculations ◽  
Relaxation Dynamics ◽  
Potential Energy Landscape ◽  
Structure Calculations ◽  
Insight Into

New insight into the nonadiabatic relaxation dynamics of aniline following excitation to its first three singlet excited states, 11ππ*, 11π3s/πσ* and 21ππ*.

Insight into the light-induced spin crossover of [Fe(bpy)3]2+ in aqueous solution from molecular dynamics simulation of d–d excited states

2016 ◽  
Vol 18 (6) ◽  
pp. 4789-4799 ◽  
Author(s):  
Satoru Iuchi ◽  
Nobuaki Koga
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Excited States ◽  
Spin Crossover ◽  
Dynamics Simulation ◽  
Relaxation Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

Lifetimes of triplet d–d states were evaluated through molecular dynamics simulations to gain insight into relaxation dynamics of aqueous [Fe(bpy)3]2+.

The ionic transport mechanism and coupling between the ion conduction and segmental relaxation processes of PEO20-LiCF3SO3 based ion conducting polymer clay composites

2016 ◽  
Vol 18 (29) ◽  
pp. 19955-19965 ◽  
Author(s):  
Tapabrata Dam ◽  
Sidhartha S. Jena ◽  
Dillip K. Pradhan
Keyword(s):  
Conducting Polymer ◽  
Relaxation Processes ◽  
Relaxation Dynamics ◽  
Ion Conduction ◽  
Thermally Activated ◽  
Segmental Relaxation ◽  
Ion Conducting ◽  
Ion Conduction Mechanism ◽  
Insight Into ◽  
Ion Conducting Polymer

An insight into thermally activated ion-hopping, relaxation dynamics and the coupled ion-conduction mechanism observed in ion-conducting polymer clay composites.

scholarly journals Using time-resolved photoelectron spectroscopy to unravel the electronic relaxation dynamics of photoexcited molecules

2018 ◽  
Vol 47 (2) ◽  
pp. 309-321 ◽  
Author(s):  
Helen H. Fielding ◽  
Graham A. Worth
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Electronic Relaxation ◽  
Relaxation Dynamics ◽  
Time Resolved ◽  
Insight Into

Time-resolved photoelectron spectroscopy measurements combined with quantum chemistry and dynamics calculations allow unprecedented insight into the electronic relaxation mechanisms of photoexcited molecules in the gas-phase.

Insight into Protein–Polymer Conjugate Relaxation Dynamics: The Importance of Polymer Grafting

2020 ◽  
Vol 20 (6) ◽  
pp. 1900410 ◽  
Author(s):  
Daniela Russo ◽  
Chiara Pelosi ◽  
Frederik R. Wurm ◽  
Bernhard Frick ◽  
Jacques Ollivier ◽  
...  
Keyword(s):  
Polymer Grafting ◽  
Relaxation Dynamics ◽  
Protein Polymer ◽  
Polymer Conjugate ◽  
Insight Into

Time-resolved photoionization spectroscopy of mixed Rydberg-valence states: indole case study

2015 ◽  
Vol 17 (40) ◽  
pp. 26659-26669 ◽  
Author(s):  
Magdalena M. Zawadzki ◽  
James O. F. Thompson ◽  
Emma A. Burgess ◽  
Martin J. Paterson ◽  
Dave Townsend
Keyword(s):  
Gas Phase ◽  
Relaxation Dynamics ◽  
Photoelectron Imaging ◽  
Time Resolved ◽  
Mechanistic Insight ◽  
Valence States ◽  
Insight Into

Time-resolved photoelectron imaging reveals subtle new mechanistic insight into the ultraviolet relaxation dynamics of gas-phase indole.

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