(Q34491653)

2 August 2017

title

A transferable electrostatic map for solvation effects on amide I vibrations and its application to linear and two-dimensional spectroscopy (English)

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2 August 2017

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Thomas la Cour Jansen

series ordinal

1

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2 August 2017

Jasper Knoester

series ordinal

2

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2 August 2017

language of work or name

English

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publication date

1 January 2006

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Journal of Chemical Physics

2 August 2017

published in

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2 August 2017

volume

124

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2 August 2017

issue

4

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2 August 2017

page(s)

044502

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What vibrations tell us about proteins.

2 August 2017

cites work

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Vibrational spectroscopy and conformation of peptides, polypeptides, and proteins

21 January 2018

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Structure of the Amide I Band of Peptides Measured by Femtosecond Nonlinear-Infrared Spectroscopy

21 January 2018

1 reference

Two-dimensional infrared spectroscopy of antiparallel beta-sheet secondary structure

21 January 2018

1 reference

Collective oscillations and the linear and two-dimensional infrared spectra of inhomogeneous beta-sheets.

21 January 2018

1 reference

Picosecond conformational transition and equilibration of a cyclic peptide

21 January 2018

1 reference

Conformational changes during the nanosecond-to-millisecond unfolding of ubiquitin.

21 January 2018

1 reference

Amide I vibrational dynamics of N-methylacetamide in polar solvents: the role of electrostatic interactions

21 January 2018

1 reference

Ab initio-based exciton model of amide I vibrations in peptides: definition, conformational dependence, and transferability.

21 January 2018

1 reference

Ultrafast vibrational spectroscopy of water and aqueous N-methylacetamide: Comparison of different electronic structure/molecular dynamics approaches

21 January 2018

1 reference

Collective solvent coordinates for the infrared spectrum of HOD in D2O based on an ab initio electrostatic map.

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

21 January 2018

1 reference

Hydrogen-bonded acetic acid dimers: anharmonic coupling and linear infrared spectra studied with density-functional theory

21 January 2018

1 reference

Convergence Properties of Free Energy Calculations: .alpha.-Cyclodextrin Complexes as a Case Study

21 January 2018

1 reference

GROMACS: A message-passing parallel molecular dynamics implementation

21 January 2018

1 reference

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

The missing term in effective pair potentials

21 January 2018

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Non-Gaussian statistics of amide I mode frequency fluctuation of N-methylacetamide in methanol solution: linear and nonlinear vibrational spectra

21 January 2018

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Stochastic Liouville equation simulation of multidimensional vibrational line shapes of trialanine

21 January 2018

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Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2148409

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2 August 2017

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