Ab initio-based exciton model of amide I vibrations in peptides: definition, conformational dependence, and transferability.
about
Local order in the unfolded state: conformational biases and nearest neighbor interactionsCommunication: Quantitative multi-site frequency maps for amide I vibrational spectroscopy.Coherent multidimensional vibrational spectroscopy of biomolecules: concepts, simulations, and challenges.Two-dimensional infrared spectroscopy as a probe of the solvent electrostatic field for a twelve residue peptide.Two-Dimensional Vibrational Lineshapes of Amide III, II, I and A Bands in a Helical Peptide.A transferable electrostatic map for solvation effects on amide I vibrations and its application to linear and two-dimensional spectroscopy.pH-Independence of trialanine and the effects of termini blocking in short peptides: a combined vibrational, NMR, UVCD, and molecular dynamics studySpectral signatures of heterogeneous protein ensembles revealed by MD Simulations of 2DIR spectra.Empirical maps for the calculation of amide I vibrational spectra of proteins from classical molecular dynamics simulations.The alanine-rich XAO peptide adopts a heterogeneous population, including turn-like and polyproline II conformations.Electrostatic frequency shifts in amide I vibrational spectra: direct parameterization against experiment.Empirical amide I vibrational frequency map: application to 2D-IR line shapes for isotope-edited membrane peptide bundles.Structure of Penta-Alanine Investigated by Two-Dimensional Infrared Spectroscopy and Molecular Dynamics SimulationApplication of two-dimensional infrared spectroscopy to benchmark models for the amide I band of proteins.Single-conformation infrared spectra of model peptides in the amide I and amide II regions: experiment-based determination of local mode frequencies and inter-mode coupling.The interplay of aggregation, fibrillization and gelation of an unexpected low molecular weight gelator: glycylalanylglycine in ethanol/water.Development and validation of transferable amide I vibrational frequency maps for peptides.Photoinduced conformational dynamics of a photoswitchable peptide: a nonequilibrium molecular dynamics simulation study.Infrared signatures of the peptide dynamical transition: a molecular dynamics simulation study.A weight averaged approach for predicting amide vibrational bands of a sphingomyelin bilayer.Optimized coordinates for anharmonic vibrational structure theories.Effective representation of amide III, II, I, and A modes on local vibrational modes: Analysis of ab initio quantum calculation results.Modelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation modelsIM30 triggers membrane fusion in cyanobacteria and chloroplasts
P2860
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P2860
Ab initio-based exciton model of amide I vibrations in peptides: definition, conformational dependence, and transferability.
description
2005 nî lūn-bûn
@nan
2005 թուականի Յունիսին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի հունիսին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Ab initio-based exciton model ...... pendence, and transferability.
@ast
Ab initio-based exciton model ...... pendence, and transferability.
@en
Ab initio-based exciton model ...... pendence, and transferability.
@nl
type
label
Ab initio-based exciton model ...... pendence, and transferability.
@ast
Ab initio-based exciton model ...... pendence, and transferability.
@en
Ab initio-based exciton model ...... pendence, and transferability.
@nl
prefLabel
Ab initio-based exciton model ...... pendence, and transferability.
@ast
Ab initio-based exciton model ...... pendence, and transferability.
@en
Ab initio-based exciton model ...... pendence, and transferability.
@nl
P2860
P356
P1476
Ab initio-based exciton model ...... ependence, and transferability
@en
P2093
Gerhard Stock
Roman D Gorbunov
P2860
P304
P356
10.1063/1.1898215
P407
P577
2005-06-01T00:00:00Z