ArticleJournal of computational chemistry2017
Computing infrared spectra of proteins using the exciton model.
Article in Journal of computational chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Multiscale theoretical study of infrared spectroscopy for the thermal denaturation process of aprotinin.Journal of molecular modeling · 2025Article
- Article
- Constructing high-accuracy theoretical Raman spectra of SARS-CoV-2 spike proteins based on a large fragment method.Chemical physics letters · 2022Article
- AI-based spectroscopic monitoring of real-time interactions between SARS-CoV-2 and human ACE2.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Vibrational exciton delocalization precludes the use of infrared intensities as proxies for surfactant accumulation on aqueous surfaces.Chemical science · 2021Article
- Combining Experimental Data and Computational Methods for the Non-Computer Specialist.Molecules (Basel, Switzerland) · 2020Review
- Site-Specific Peptide Probes Detect Buried Water in a Lipid Membrane.Biophysical journal · 2019Article
- A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy.Chemical science · 2018Article
- Examining the role of protein structural dynamics in drug resistance inChemical science · 2017Article
- Computing infrared spectra of proteins using the exciton model.Journal of computational chemistry · 2017Article
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Authors and funding
5 authors.
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Abstract
The ability to compute from first principles the infrared spectrum of a protein in solution phase representing a biological system would provide a useful connection to atomistic models of protein structure and dynamics. Indeed, such calculations are a vital complement to 2DIR experimental measurements, allowing the observed signals to be interpreted in terms of detailed structural and dynamical information. In this article, we have studied nine structurally and spectroscopically well-characterized proteins, representing a range of structural types. We have simulated the equilibrium conformational dynamics in an explicit point charge water model. Using the resulting trajectories based on MD simulations, we have computed the one and two dimensional infrared spectra in the Amide I region, using an exciton approach, in which a local mode basis of carbonyl stretches is considered. The role of solvent in shifting the Amide I band (by 30 to 50 cm
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