The DOI matches its Crossref record.
Nonadiabatic Effects in the Two-Dimensional Infrared Spectra of Peptides: Application to Alanine Dipeptide
Abstract
A method of simulating two-dimensional infrared spectra accounting for nonadiabatic effects is presented. The method is applied to the amide I modes of a dipeptide. The information necessary to construct the time-dependent Hamiltonian for the system is extracted from molecular dynamics simulations using a recently published ab initio-based model. It is shown that the linear absorption spectrum agrees with experiment only if the nonadiabatic effects are accounted for. The two-dimensional infrared spectrum is predicted for a range of mixing times. It is shown that population transfer between the amide I site vibrations affects the anisotropy at longer mixing times. It is also demonstrated that the population transfer can, to a good approximation, be extracted from the simulated spectra using a procedure that should also be applicable to experimental spectra.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Coherent Two-Dimensional Optical Spectroscopy
Cho, M. (2008) · Chemical Reviews · doi:10.1021/cr078377b · Cited by 835
Amide I Two-Dimensional Infrared Spectroscopy of Proteins
Ganim, Z., Chung, H. S., Smith, A. W., DeFlores, L. P., Jones, K. C., & Tokmakoff, A. (2008) · Accounts of Chemical Research · doi:10.1021/ar700188n · Cited by 512
Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction
Baiz, C. R., Błasiak, B., Bredenbeck, J., Cho, M., Choi, J.-H., Corcelli, S. A., Dijkstra, A. G., Feng, C.-J., Garrett-Roe, S., Ge, N.-H., et al. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00813 · Cited by 412
Self-citationIdentification and characterization of diverse coherences in the Fenna–Matthews–Olson complex
Thyrhaug, E., Tempelaar, R., Alcocer, M. J. P., Žídek, K., Bína, D., Knoester, J., Jansen, T. L. C., & Zigmantas, D. (2018) · Nature Chemistry · doi:10.1038/s41557-018-0060-5 · Cited by 278
Self-citationHalpin, A., Johnson, P. J. M., Tempelaar, R., Murphy, R. S., Knoester, J., Jansen, T. L. C., & Miller, R. J. D. (2014) · Nature Chemistry · doi:10.1038/nchem.1834 · Cited by 277
Self-citationZhuang, W., Cui, R. Z., Silva, D.-A., & Huang, X. (2011) · The Journal of Physical Chemistry B · doi:10.1021/jp109592b · Cited by 70
Metadata
- Authors
- Jansen, T. L. C., & Knoester, J.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-10-14
- Volume
- 110
- Issue
- 45
- Pages
- 22910-22916
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2143065774
- Cited by
- 214
- References
- 0
- FWCI
- 8.81
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
