ArticleThe journal of physical chemistry letters2010
Computational Modeling of the Nitrile Stretching Vibration of 5-Cyanoindole in Water.
Article in The journal of physical chemistry letters, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 41 citations in OpenAlex.
- Inhomogeneity of Interfacial Electric Fields at Vibrational Probes on Electrode Surfaces.ACS central science · 2020Article
- Synthesis of 5-Cyano-Tryptophan as a Two-Dimensional Infrared Spectroscopic Reporter of Structure.Angewandte Chemie (International ed. in English) · 2018Article
- Extended timescale 2D IR probes of proteins: p-cyanoselenophenylalanine.Physical chemistry chemical physics : PCCP · 2017Article
- Infrared and fluorescence assessment of the hydration status of the tryptophan gate in the influenza A M2 proton channel.Physical chemistry chemical physics : PCCP · 2016Article
- C≡N stretching vibration of 5-cyanotryptophan as an infrared probe of protein local environment: what determines its frequency?Physical chemistry chemical physics : PCCP · 2016Article
- Probing the electrostatics of active site microenvironments along the catalytic cycle for Escherichia coli dihydrofolate reductase.Journal of the American Chemical Society · 2014Article
- Solute's perspective on how trimethylamine oxide, urea, and guanidine hydrochloride affect water's hydrogen bonding ability.The journal of physical chemistry. B · 2012Article
- Site-Specific Spectroscopic Reporters of the Local Electric Field, Hydration, Structure, and Dynamics of Biomolecules.The journal of physical chemistry letters · 2011Article
- A direct comparison of azide and nitrile vibrational probes.Physical chemistry chemical physics : PCCP · 2011Article
- Selective incorporation of nitrile-based infrared probes into proteins via cysteine alkylation.Biochemistry · 2010Article
- Decomposition of vibrational shifts of nitriles into electrostatic and hydrogen-bonding effects.Journal of the American Chemical Society · 2010Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
The bandwidth of the nitrile (C≡N) stretching vibration of 5-cyanotryptophan shows a significant broadening upon hydration. Thus, it has been proposed to be a useful infrared probe of the local hydration environment of proteins. However, the molecular mechanism underlying this hydration-induced spectral broadening is not known, making interpretation of the experimental results difficult. Herein, we investigate how interactions of water with various sites of 5-cyanoindole, the sidechain of 5-cyanotryptophan, affect its C≡N stretching vibration via a combined electronic structure/molecular dynamics approach. It is found that, besides those interactions with the nitrile group, interactions of water with the indole ring also play a significant role in mediating the C≡N stretching frequency. Thus, this study provides a molecular basis for understanding how hydration affects the C≡N stretching band of 5-cyanotryptophan. In addition, an empirical model, which includes interactions of water with both the nitrile and indole groups, is developed for predicting the C≡N stretching vibrational band via molecular dynamics simulations.
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Registered trials
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