Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

Florian Thaunay; Jean-Pierre Dognon; Gilles Ohanessian; Carine Clavaguéra

doi:10.1039/c5cp02270c

Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02270c ◽

2015 ◽

Vol 17 (39) ◽

pp. 25968-25977 ◽

Cited By ~ 11

Author(s):

Florian Thaunay ◽

Jean-Pierre Dognon ◽

Gilles Ohanessian ◽

Carine Clavaguéra

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Infrared Spectra ◽

Finite Temperature ◽

Vibrational Mode ◽

Vibrational Modes ◽

Polarizable Force Field ◽

Dynamics Simulations ◽

Mode Assignment

The Driven Molecular Dynamics approach has been adapted and associated with the AMOEBA polarizable force field to assign and visualize vibrational modes in infrared spectra obtained by molecular dynamics simulations.

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Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct5004065 ◽

2014 ◽

Vol 10 (8) ◽

pp. 3190-3199 ◽

Cited By ~ 15

Author(s):

David Semrouni ◽

Ashwani Sharma ◽

Jean-Pierre Dognon ◽

Gilles Ohanessian ◽

Carine Clavaguéra

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Infrared Spectra ◽

Finite Temperature ◽

Dynamics Simulations

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Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

10.1063/1.4938814 ◽

2015 ◽

Author(s):

Nazanin Davari ◽

Shokouh Haghdani ◽

Per-Olof Åstrand

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Local Field ◽

Frequency Dependent ◽

Polarizable Force Field ◽

Dielectric Liquids ◽

Dynamics Simulations

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Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks

Journal of Computational Chemistry ◽

10.1002/jcc.25339 ◽

2018 ◽

Vol 39 (21) ◽

pp. 1682-1689 ◽

Cited By ~ 34

Author(s):

Jing Huang ◽

Justin A. Lemkul ◽

Peter K. Eastman ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Polarizable Force Field ◽

Dynamics Simulations

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Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

The Journal of Physical Chemistry B ◽

10.1021/jp905220k ◽

2009 ◽

Vol 113 (33) ◽

pp. 11463-11478 ◽

Cited By ~ 420

Author(s):

Oleg Borodin

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Polarizable Force Field ◽

Field Development ◽

Force Field Development ◽

Dynamics Simulations

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The performance of non-polarizable and polarizable force-field parameter sets for ethylene glycol in molecular dynamics simulations of the pure liquid and its aqueous mixtures

Molecular Physics ◽

10.1080/00268970701444631 ◽

2007 ◽

Vol 105 (13-14) ◽

pp. 1861-1881 ◽

Cited By ~ 44

Author(s):

D. P. Geerke ◽

W. F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Field Parameter ◽

Pure Liquid ◽

Aqueous Mixtures ◽

Polarizable Force Field ◽

Force Field Parameter ◽

Dynamics Simulations

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Solvent Reorganization Energies in A-DNA, B-DNA, and Rhodamine 6G−DNA Complexes from Molecular Dynamics Simulations with a Polarizable Force Field

The Journal of Physical Chemistry B ◽

10.1021/jp809774q ◽

2009 ◽

Vol 113 (13) ◽

pp. 4425-4434 ◽

Cited By ~ 17

Author(s):

Egor Vladimirov ◽

Anela Ivanova ◽

Notker Rösch

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Rhodamine 6G ◽

Dna Complexes ◽

Polarizable Force Field ◽

Reorganization Energies ◽

Dynamics Simulations

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Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00068 ◽

2017 ◽

Vol 13 (5) ◽

pp. 2072-2085 ◽

Cited By ~ 33

Author(s):

Justin A. Lemkul ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Duplex Dna ◽

Polarizable Force Field ◽

Dynamics Simulations

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Development of a Polarizable Force Field for Molecular Dynamics Simulations of Lithium-Ion Battery Electrolytes: Sulfone-Based Solvents and Lithium Salts

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c05744 ◽

2021 ◽

Author(s):

Oleg N. Starovoytov

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Lithium Ion Battery ◽

Lithium Ion ◽

Lithium Salts ◽

Polarizable Force Field ◽

Dynamics Simulations

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High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD

The Journal of Physical Chemistry Letters ◽

10.1021/jz101461d ◽

2010 ◽

Vol 2 (2) ◽

pp. 87-92 ◽

Cited By ~ 169

Author(s):

Wei Jiang ◽

David J. Hardy ◽

James C. Phillips ◽

Alexander D. MacKerell ◽

Klaus Schulten ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

High Performance ◽

Polarizable Force Field ◽

Drude Oscillators ◽

Dynamics Simulations

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A Polarizable Force Field of Dipalmitoylphosphatidylcholine Based on the Classical Drude Model for Molecular Dynamics Simulations of Lipids

The Journal of Physical Chemistry B ◽

10.1021/jp402860e ◽

2013 ◽

Vol 117 (31) ◽

pp. 9142-9160 ◽

Cited By ~ 103

Author(s):

Janamejaya Chowdhary ◽

Edward Harder ◽

Pedro E. M. Lopes ◽

Lei Huang ◽

Alexander D. MacKerell ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Drude Model ◽

Polarizable Force Field ◽

Dynamics Simulations

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