Anharmonic Coupling in Molecular Dynamics Simulations of Ligand Vibrational Relaxation in Bound Carbonmonoxy Myoglobin

Michael Devereux; Markus Meuwly

doi:10.1021/jp903741v

Anharmonic Coupling in Molecular Dynamics Simulations of Ligand Vibrational Relaxation in Bound Carbonmonoxy Myoglobin

The Journal of Physical Chemistry B ◽

10.1021/jp903741v ◽

2009 ◽

Vol 113 (39) ◽

pp. 13061-13070 ◽

Cited By ~ 15

Author(s):

Michael Devereux ◽

Markus Meuwly

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Relaxation ◽

Dynamics Simulations ◽

Anharmonic Coupling ◽

Carbonmonoxy Myoglobin

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Molecular Dynamics Simulations of Carbonmonoxy Myoglobin and Calculations of Heme Circular Dichroism

Insulin & Related Proteins - Structure to Function and Pharmacology ◽

10.1007/0-306-47582-0_18 ◽

2002 ◽

pp. 233-248

Author(s):

R. W. Woody ◽

C. Kiefl ◽

N. Sreerama ◽

Y. Lu ◽

Y. Qiu ◽

...

Keyword(s):

Molecular Dynamics ◽

Circular Dichroism ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Carbonmonoxy Myoglobin ◽

Circular Dichroïsm

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Molecular Dynamics Simulations and Instantaneous Normal-Mode Analysis of the Vibrational Relaxation of the C−H Stretching Modes ofN-methylacetamide-din Liquid Deuterated Water

The Journal of Physical Chemistry A ◽

10.1021/jp106998h ◽

2010 ◽

Vol 114 (43) ◽

pp. 11450-11461 ◽

Cited By ~ 14

Author(s):

Adolfo Bastida ◽

Miguel A. Soler ◽

José Zúñiga ◽

Alberto Requena ◽

Adrián Kalstein ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Normal Mode ◽

Vibrational Relaxation ◽

Normal Mode Analysis ◽

Mode Analysis ◽

Deuterated Water ◽

Instantaneous Normal Mode ◽

Dynamics Simulations

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Energetics and Dynamics in MbCN: CN--Vibrational Relaxation from Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp0662698 ◽

2007 ◽

Vol 111 (1) ◽

pp. 218-226 ◽

Cited By ~ 15

Author(s):

Jonas Danielsson ◽

Markus Meuwly

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Relaxation ◽

Dynamics Simulations

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Studies of chemical reactivity in the condensed phase. IV. Density dependent molecular dynamics simulations of vibrational relaxation in simple liquids

The Journal of Chemical Physics ◽

10.1063/1.455341 ◽

1988 ◽

Vol 89 (11) ◽

pp. 6687-6696 ◽

Cited By ~ 67

Author(s):

J. K. Brown ◽

C. B. Harris ◽

John C. Tully

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Vibrational Relaxation ◽

Chemical Reactivity ◽

Simple Liquids ◽

Density Dependent ◽

Dynamics Simulations ◽

Phase Iv

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Vibrational relaxation of HgI in ethanol: Equilibrium molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.472218 ◽

1996 ◽

Vol 105 (9) ◽

pp. 3486-3496 ◽

Cited By ~ 54

Author(s):

S. Gnanakaran ◽

R. M. Hochstrasser

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Relaxation ◽

Dynamics Simulations

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Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations

Angewandte Chemie ◽

10.1002/ange.202103920 ◽

2021 ◽

Author(s):

Tao E. Li ◽

Abraham Nitzan ◽

Joseph E. Subotnik

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Molecular Dynamics Simulations ◽

Strong Coupling ◽

Vibrational Relaxation ◽

Coupling Effects ◽

Dynamics Simulations

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Photofragmentation and vibrational relaxation of size-selected clusters ions : Non-adiabatic molecular dynamics simulations

Journal of Physics Conference Series ◽

10.1088/1742-6596/194/2/022100 ◽

2009 ◽

Vol 194 (2) ◽

pp. 022100

Author(s):

J Douady ◽

B Gervais ◽

E Jacquet ◽

D Zanuttini ◽

E Giglio

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Relaxation ◽

Dynamics Simulations ◽

Size Selected Clusters

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Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations

Angewandte Chemie International Edition ◽

10.1002/anie.202103920 ◽

2021 ◽

Author(s):

Tao E. Li ◽

Abraham Nitzan ◽

Joseph E. Subotnik

Keyword(s):

Molecular Dynamics ◽

Energy Transfer ◽

Molecular Dynamics Simulations ◽

Strong Coupling ◽

Vibrational Relaxation ◽

Coupling Effects ◽

Dynamics Simulations

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Vibrational population relaxation of carbon monoxide in the heme pocket of photolyzed carbonmonoxy myoglobin: Comparison of time-resolved mid-IR absorbance experiments and molecular dynamics simulations

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.96.25.14324 ◽

1999 ◽

Vol 96 (25) ◽

pp. 14324-14329 ◽

Cited By ~ 60

Author(s):

D. E. Sagnella ◽

J. E. Straub ◽

T. A. Jackson ◽

M. Lim ◽

P. A. Anfinrud

Keyword(s):

Molecular Dynamics ◽

Carbon Monoxide ◽

Molecular Dynamics Simulations ◽

Time Resolved ◽

Heme Pocket ◽

Population Relaxation ◽

Vibrational Population ◽

Dynamics Simulations ◽

Carbonmonoxy Myoglobin

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Cooperative Role of Arg45 and His64 in the Spectroscopic A3State of Carbonmonoxy Myoglobin: Molecular Dynamics Simulations, Multivariate Analysis, and Quantum Mechanical Computations

Journal of the American Chemical Society ◽

10.1021/ja982115x ◽

1999 ◽

Vol 121 (27) ◽

pp. 6444-6454 ◽

Cited By ~ 21

Author(s):

Brita G. Schulze ◽

Jeffrey D. Evanseck

Keyword(s):

Molecular Dynamics ◽

Multivariate Analysis ◽

Molecular Dynamics Simulations ◽

Quantum Mechanical ◽

Dynamics Simulations ◽

Carbonmonoxy Myoglobin ◽

Quantum Mechanical Computations

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