ReviewAngewandte Chemie (International ed. in English)2009
Coherent multidimensional vibrational spectroscopy of biomolecules: concepts, simulations, and challenges.
Review in Angewandte Chemie (International ed. in English), 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers.
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Who cites it
36 citing papers in PubMed.
- Article
- Unraveling dynamic protein structures by two-dimensional infrared spectra with a pretrained machine learning model.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- The OpenMolcasJournal of chemical theory and computation · 2023Article
- Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra.The journal of physical chemistry letters · 2023Article
- An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy.The journal of physical chemistry. A · 2022Article
- Machine learning recognition of protein secondary structures based on two-dimensional spectroscopic descriptors.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Rationally designed peptide-based inhibitor of Aβ42 fibril formation and toxicity: a potential therapeutic strategy for Alzheimer's disease.The Biochemical journal · 2020Article
- A neural network protocol for electronic excitations ofProceedings of the National Academy of Sciences of the United States of America · 2019Article
- Differentiation between Enamines and Tautomerizable Imines Oxidation Reaction Mechanism using Electron-Vibration-Vibration Two Dimensional Infrared Spectroscopy.Molecules (Basel, Switzerland) · 2019Article
- Multi-heterodyne two dimensional coherent spectroscopy using frequency combs.Scientific reports · 2017Article
- Two-dimensional infrared spectroscopy measures the structural dynamics of a self-assembled film only one molecule thick.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- Two-Dimensional Vibrational Spectroscopy of a Dissipative System with the Optimized Mean-Trajectory Approximation.The journal of physical chemistry. B · 2015Article
- Vibrational coherence and energy transfer in two-dimensional spectra with the optimized mean-trajectory approximation.The Journal of chemical physics · 2015Article
- Unraveling the interplay of backbone rigidity and electron rich side-chains on electron transfer in peptides: the realization of tunable molecular wires.Journal of the American Chemical Society · 2014Article
- Modelling time-resolved two-dimensional electronic spectroscopy of the primary photoisomerization event in rhodopsin.The journal of physical chemistry. B · 2014Article
- Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian.The journal of physical chemistry letters · 2014Article
- Broadband infrared and Raman probes of excited-state vibrational molecular dynamics: simulation protocols based on loop diagrams.Physical chemistry chemical physics : PCCP · 2013Article
- Simulations of Two-dimensional Infrared and Stimulated Resonance Raman Spectra of Photoactive Yellow Protein.Chemical physics · 2013Article
- Two-Dimensional Infrared (2DIR) Spectroscopy of the Peptide Beta3s Folding.The journal of physical chemistry letters · 2013Article
- Monitoring the folding of Trp-cage peptide by two-dimensional infrared (2DIR) spectroscopy.The journal of physical chemistry. B · 2013Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The response of complex molecules to sequences of femtosecond infrared pulses provides a unique window into their structure, dynamics, and fluctuating environments. Herein we survey the basic principles of modern two-dimensional infrared (2DIR) spectroscopy, which analogous to those of multidimensional NMR spectroscopy. The perturbative approach for computing the nonlinear optical response of coupled localized chromophores is introduced and applied to the amide backbone transitions of proteins, liquid water, membrane lipids, and amyloid fibrils. The signals are analyzed using classical molecular dynamics simulations combined with an effective fluctuating Hamiltonian for coupled localized anharmonic vibrations whose dependence on the local electrostatic environment is parameterized by an ab initio map. Several simulation methods, (cumulant expansion of Gaussian fluctuation, quasiparticle scattering, the stochastic Liouville equations, direct numerical propagation) are surveyed. Chirality-induced techniques which dramatically enhance the resolution are demonstrated. Signatures of conformational and hydrogen-bonding fluctuations, protein folding, and chemical-exchange processes are discussed.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.