Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study

Artur Nenov; Silvio a Beccara; Ivan Rivalta; Giulio Cerullo; Shaul Mukamel; Marco Garavelli

doi:10.1002/cphc.201402374

Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study

ChemPhysChem ◽

10.1002/cphc.201402374 ◽

2014 ◽

Vol 15 (15) ◽

pp. 3282-3290 ◽

Cited By ~ 20

Author(s):

Artur Nenov ◽

Silvio a Beccara ◽

Ivan Rivalta ◽

Giulio Cerullo ◽

Shaul Mukamel ◽

...

Keyword(s):

Simulation Study ◽

First Principles ◽

Conformational Dynamics ◽

Electronic Spectroscopy ◽

Aromatic Residues

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Combined first-principles and electromagnetic simulation study of n -type doped anatase TiO2 for the applications in infrared surface plasmon photonics

Physical Review Materials ◽

10.1103/physrevmaterials.4.055201 ◽

2020 ◽

Vol 4 (5) ◽

Author(s):

Thien Duc Ngo ◽

Thang Duy Dao ◽

Nguyen Thanh Cuong ◽

Naoto Umezawa ◽

Tadaaki Nagao

Keyword(s):

Surface Plasmon ◽

Simulation Study ◽

First Principles ◽

Anatase Tio2 ◽

Electromagnetic Simulation

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On the Structural Transformation of Ni/BaH2 During a N2-H2 Chemical Looping Process for Ammonia Synthesis: A Joint In Situ Inelastic Neutron Scattering and First-Principles Simulation Study

Topics in Catalysis ◽

10.1007/s11244-021-01445-w ◽

2021 ◽

Author(s):

Jisue Moon ◽

Yongqiang Cheng ◽

Luke Daemen ◽

Eric Novak ◽

Anibal J. Ramirez-Cuesta ◽

...

Keyword(s):

Neutron Scattering ◽

Structural Transformation ◽

Simulation Study ◽

First Principles ◽

Ammonia Synthesis ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Chemical Looping

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Conformational dynamics and membrane interactions of the E. coli outer membrane protein FecA: A molecular dynamics simulation study

Biochimica et Biophysica Acta (BBA) - Biomembranes ◽

10.1016/j.bbamem.2012.08.021 ◽

2013 ◽

Vol 1828 (2) ◽

pp. 284-293 ◽

Cited By ~ 41

Author(s):

Thomas J. Piggot ◽

Daniel A. Holdbrook ◽

Syma Khalid

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Membrane Protein ◽

Outer Membrane ◽

Simulation Study ◽

Outer Membrane Protein ◽

Conformational Dynamics ◽

Dynamics Simulation ◽

Membrane Interactions ◽

E Coli

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Conformational dynamics in bulk polyethylene: A molecular dynamics simulation study

The Journal of Chemical Physics ◽

10.1063/1.468134 ◽

1994 ◽

Vol 101 (1) ◽

pp. 788-797 ◽

Cited By ~ 104

Author(s):

Richard H. Boyd ◽

Richard H. Gee ◽

Jie Han ◽

Yong Jin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Conformational Dynamics ◽

Dynamics Simulation

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Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.03.031 ◽

2014 ◽

Vol 1040-1041 ◽

pp. 295-303 ◽

Cited By ~ 14

Author(s):

Artur Nenov ◽

Ivan Rivalta ◽

Shaul Mukamel ◽

Marco Garavelli

Keyword(s):

Gas Phase ◽

First Principles ◽

Electronic Spectroscopy

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Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00443 ◽

2015 ◽

Vol 11 (8) ◽

pp. 3755-3771 ◽

Cited By ~ 15

Author(s):

Artur Nenov ◽

Shaul Mukamel ◽

Marco Garavelli ◽

Ivan Rivalta

Keyword(s):

First Principles ◽

Electronic Spectroscopy ◽

Two Dimensional ◽

Simulation Protocol

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Two-dimensional near-ultraviolet spectroscopy of aromatic residues in amyloid fibrils: a first principles study

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02047h ◽

2011 ◽

Vol 13 (6) ◽

pp. 2394-2400 ◽

Cited By ~ 32

Author(s):

Jun Jiang ◽

Shaul Mukamel

Keyword(s):

First Principles ◽

Amyloid Fibrils ◽

Ultraviolet Spectroscopy ◽

Two Dimensional ◽

Aromatic Residues ◽

First Principles Study ◽

Near Ultraviolet

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NH4+ Resides Inside the Water 20-mer Cage As Opposed to H3O+, Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study

Journal of Chemical Theory and Computation ◽

10.1021/ct200486c ◽

2011 ◽

Vol 7 (11) ◽

pp. 3461-3465 ◽

Cited By ~ 7

Author(s):

Soohaeng Yoo Willow ◽

N. Jiten Singh ◽

Kwang S. Kim

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

First Principles ◽

Dynamics Simulation ◽

First Principles Molecular Dynamics

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A first principles simulation study of fluctuations of hydrogen bonds and vibrational frequencies of water at liquid–vapor interface

Chemical Physics ◽

10.1016/j.chemphys.2011.10.025 ◽

2012 ◽

Vol 392 (1) ◽

pp. 96-104 ◽

Cited By ~ 28

Author(s):

Debashree Chakraborty ◽

Amalendu Chandra

Keyword(s):

Hydrogen Bonds ◽

Simulation Study ◽

First Principles ◽

Vibrational Frequencies ◽

Vapor Interface ◽

Liquid Vapor

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A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells

Chemical Physics ◽

10.1016/j.chemphys.2012.11.007 ◽

2013 ◽

Vol 412 ◽

pp. 13-21 ◽

Cited By ~ 15

Author(s):

Anwesa Karmakar ◽

Jyoti Roy Choudhuri ◽

Vivek K. Yadav ◽

Bhabani S. Mallik ◽

Amalendu Chandra

Keyword(s):

Simulation Study ◽

First Principles ◽

Spectral Diffusion ◽

Ion Hydration ◽

Hydration Shells

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