Conformational determination of [Leu]enkephalin based on theoretical and experimental VA and VCD spectral analyses
Literature Information
S. Abdali, K. J. Jalkanen, X. Cao, L. A. Nafie, H. Bohr
Conformational determination of [Leu]enkephalin in DMSO-d6 is carried out using VA and VCD spectral analyses. Conformational energies, vibrational frequencies and VA and VCD intensities are calculated using DFT at B3LYP/6-31G* level of theory. Comparison between the measured spectra and the spectral simulations of the low energy conformations of the neutral species enable conformational determination of the molecule. In an earlier study, based only on VA spectroscopy, the results led to the conclusion that [Leu]enkephalin had only a single β-bend conformation of the neutral species in DMSO-d6. The present work shows the importance of using VCD in addition to VA in determining the conformation of chiral molecules and which one of the examined three single β-bend structures is the most stable in DMSO-d6.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![(4R,5S,6S)-3-({(3S,5S)-5-[(3-Carboxyphenyl)carbamoyl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid structure (4R,5S,6S)-3-({(3S,5S)-5-[(3-Carboxyphenyl)carbamoyl]-3-pyrrolidinyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid structure](https://static.chemtradehub.com/structs/153/153832-46-3-b2e0.webp)

