Development of a model electronic Hamiltonian for understanding electronic relaxation dynamics of [Fe(bpy)3]2+ through molecular dynamics simulations

2015 ◽  
Author(s):  
Satoru Iuchi ◽  
Nobuaki Koga
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electronic Relaxation ◽  
Relaxation Dynamics ◽  
Dynamics Simulations

scholarly journals Correlation of the dynamics of native human acetylcholinesterase and its inhibited huperzine A counterpart from sub-picoseconds to nanoseconds

2014 ◽  
Vol 11 (97) ◽  
pp. 20140372 ◽  
Author(s):  
M. Trapp ◽  
M. Tehei ◽  
M. Trovaslet ◽  
F. Nachon ◽  
N. Martinez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Inelastic Neutron Scattering ◽  
Thermal Fluctuations ◽  
Inelastic Neutron ◽  
Huperzine A ◽  
Relaxation Dynamics ◽  
Elastic Neutron ◽  
Dynamics Simulations

It is a long debated question whether catalytic activities of enzymes, which lie on the millisecond timescale, are possibly already reflected in variations in atomic thermal fluctuations on the pico- to nanosecond timescale. To shed light on this puzzle, the enzyme human acetylcholinesterase in its wild-type form and complexed with the inhibitor huperzine A were investigated by various neutron scattering techniques and molecular dynamics simulations. Previous results on elastic neutron scattering at various timescales and simulations suggest that dynamical processes are not affected on average by the presence of the ligand within the considered time ranges between 10 ps and 1 ns. In the work presented here, the focus was laid on quasi-elastic (QENS) and inelastic neutron scattering (INS). These techniques give access to different kinds of individual diffusive motions and to the density of states of collective motions at the sub-picoseconds timescale. Hence, they permit going beyond the first approach of looking at mean square displacements. For both samples, the autocorrelation function was well described by a stretched-exponential function indicating a linkage between the timescales of fast and slow functional relaxation dynamics. The findings of the QENS and INS investigation are discussed in relation to the results of our earlier elastic incoherent neutron scattering and molecular dynamics simulations.

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+.

Enhancing the carrier thermalization time in organometallic perovskites by halide mixing

2016 ◽  
Vol 18 (7) ◽  
pp. 5219-5231 ◽  
Author(s):  
Mohamed El-Amine Madjet ◽  
Alexey V. Akimov ◽  
Fadwa El-Mellouhi ◽  
Golibjon R. Berdiyorov ◽  
Sahel Ashhab ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Relaxation Time ◽  
Molecular Dynamics Simulations ◽  
Charge Carriers ◽  
Relaxation Dynamics ◽  
Radiative Relaxation ◽  
Carrier Relaxation ◽  
Thermalization Time ◽  
Dynamics Simulations ◽  
Carrier Thermalization

Non-adiabatic molecular dynamics simulations of non-radiative relaxation dynamics of charge carriers in hybrid perovskites show that the carrier relaxation time can be considerably increased by halide mixing.

scholarly journals Twist dynamics and buckling instability of ring DNA: the effect of groove asymmetry and anisotropic bending

Soft Matter ◽  
2021 ◽  
Author(s):  
Yair Augusto Gutiérrez Fosado ◽  
Fabio Landuzzi ◽  
Takahiro Sakaue
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Analytical Theory ◽  
Relaxation Dynamics ◽  
Buckling Instability ◽  
Dynamics Simulations

By combining analytical theory and Molecular Dynamics simulations we study the relaxation dynamics of DNA circular plasmids that initially undergo a local twist perturbation.

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