Infrared Spectrum ofp-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation

Marco Nonella; Gerald Mathias; Paul Tavan

doi:10.1021/jp027747r

Infrared Spectrum ofp-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation

The Journal of Physical Chemistry A ◽

10.1021/jp027747r ◽

2003 ◽

Vol 107 (41) ◽

pp. 8638-8647 ◽

Cited By ~ 53

Author(s):

Marco Nonella ◽

Gerald Mathias ◽

Paul Tavan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Infrared Spectrum ◽

Dynamics Simulation

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Density effect on infrared spectrum for supercritical water in the low- and medium-density region studied by molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.4767352 ◽

2012 ◽

Vol 137 (19) ◽

pp. 194506 ◽

Cited By ~ 8

Author(s):

Ken Yoshida ◽

Nobuyuki Matubayasi ◽

Yasuhiro Uosaki ◽

Masaru Nakahara

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Infrared Spectrum ◽

Supercritical Water ◽

Density Effect ◽

Dynamics Simulation ◽

Medium Density ◽

Density Region

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Molecular dynamics simulation of the infrared spectrum of ultrafast interconverting geometrical isomers

Molecular Physics ◽

10.1080/00268979400100211 ◽

1994 ◽

Vol 81 (2) ◽

pp. 327-336 ◽

Cited By ~ 3

Author(s):

S. Weiss ◽

M. Buchner ◽

Th. Dorfmüller

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Infrared Spectrum ◽

Dynamics Simulation ◽

Geometrical Isomers

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Gas-Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface

ChemPhysChem ◽

10.1002/cphc.200500075 ◽

2005 ◽

Vol 6 (9) ◽

pp. 1706-1710 ◽

Cited By ~ 57

Author(s):

Joachim Sauer ◽

Jens Döbler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Infrared Spectrum ◽

Potential Energy ◽

Potential Energy Surface ◽

Gas Phase ◽

Energy Surface ◽

Water Dimer ◽

Dynamics Simulation

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On the infrared spectrum of molten NaCl: a molecular dynamics simulation

Chemical Physics Letters ◽

10.1016/0009-2614(82)83093-5 ◽

1982 ◽

Vol 91 (6) ◽

pp. 473-476 ◽

Cited By ~ 1

Author(s):

J.B. Lesourd ◽

J. Cordonnier

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Infrared Spectrum ◽

Dynamics Simulation

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Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

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Molecular dynamics simulation of the dynamics of supercooled silica

Philosophical Magazine B ◽

10.1080/014186398259374 ◽

1998 ◽

Vol 77 (2) ◽

pp. 297-303 ◽

Cited By ~ 24

Author(s):

J. Horbach, W. Kob, K. Binder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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ACPD ligands for glutamic receptors : conformational analysis by NMR spectroscopy and molecular dynamics. Simulation in water of glutamic acid analogues containing a cyclopentane ring

Journal de Chimie Physique ◽

10.1051/jcp/1995921809 ◽

1995 ◽

Vol 92 ◽

pp. 1809-1812

Author(s):

V Larue ◽

J Gharby-Benarous ◽

D Todeschi ◽

F Acher ◽

R Azerad ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Glutamic Acid ◽

Dynamics Simulation ◽

Cyclopentane Ring

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Nonequilibrium effects in electron-ion strongly coupled plasmas. Molecular dynamics simulation

Journal de Physique IV (Proceedings) ◽

10.1051/jp4:2000545 ◽

2000 ◽

Vol 10 (PR5) ◽

pp. Pr5-255-Pr5-258 ◽

Cited By ~ 5

Author(s):

G. E. Norman ◽

A. A. Valuev ◽

I. A. Valuev

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Strongly Coupled ◽

Strongly Coupled Plasmas ◽

Nonequilibrium Effects ◽

Coupled Plasmas

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A molecular dynamics simulation for an ODIC phase. - III. Analysis of the correlation functions

Journal de Physique ◽

10.1051/jphys:01987004805082100 ◽

1987 ◽

Vol 48 (5) ◽

pp. 821-835 ◽

Cited By ~ 6

Author(s):

Ph. Buchet ◽

R.M. Pick

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Correlation Functions ◽

Dynamics Simulation ◽

Phase Iii

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ROLE OF THE CONSERVATIVE INTERHELICAL HYDROGEN BOND SER74-TRP158 AT THE CHOLESTEROL BINDING SITE IN THE CONFORMATIONAL STABILITY OF THE b2-ADRENERGIC RECEPTOR: MOLECULAR DYNAMICS SIMULATION

Журнал структурной химии ◽

10.15372/jsc20170224 ◽

2017 ◽

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Molecular Dynamics Simulation ◽

Binding Site ◽

Adrenergic Receptor ◽

Conformational Stability ◽

Dynamics Simulation ◽

Cholesterol Binding

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