1 / 1

Vibrational Probes of Interfacial Hydrogen Bond Dynamics

This study explores how nitrile vibrational frequencies can provide insights into local solvent environments, focusing on interfacial hydrogen bond dynamics, particularly at DNA interfaces. The computational methodology developed accurately connects nitrile vibrational spectra with solvent configurations in water and methanol, with potential applications in monitoring hydrogen bond dynamics with ultrafast time resolution. The incorporation of N-nitrile-deoxyguanosine (CNdG) in DNA's minor groove offers a unique opportunity to study water dynamics at the DNA interface.

eliora
Télécharger la présentation

Vibrational Probes of Interfacial Hydrogen Bond Dynamics

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. C≡N Vibrational Probes of Interfacial Hydrogen Bond DynamicsSteven A. Corcelli Nitrile (C≡N) vibrational frequencies are exquisitely sensitive to their local surroundings. We have developed and accurate and flexible computational framework for connecting nitrile vibrational frequencies to the configuration, and thus the dynamics, of their local solvent environment in water and methanol. We intend to apply our computational methodology for computing nitrile vibrational spectra to the study of interfacial hydrogen bond dynamics. N-nitrile-deoxyguanosine (CNdG) presents a C≡N group into the minor groove of DNA, which can then be used to monitor hydrogen bond dynamics of water at the DNA interface with ultrafast time resolution.

More Related