Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2021 Jan 16

PMID 33451152

Authors

Francesco Segatta

David M Rogers

Naomi T Dyer

Ellen E Guest

Zhuo Li

Hainam Do

Artur Nenov

Marco Garavelli

Jonathan D Hirst

Affiliations

Soon will be listed here.

Abstract

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.

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