ArticleThe journal of physical chemistry. A2022
A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Solvent-Driven Conformational Landscapes of a Tetradentate Schiff Base Ligand and Its Metal Complexes: A Genetic Algorithm-Guided VCD Investigation.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Stereocontrol as a tool for shaping abiotic, sequence-defined oligourethanes.Polymer chemistry · 2026Article
- How Important Are Dimers for Interpreting the Chiroptical Properties of Carboxylic Acids? A Case Study with [5]-Ladderanoic Acid.The journal of physical chemistry. A · 2025Article
- Revisiting the "Cluster-In-Solvent" Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.Journal of computational chemistry · 2025Article
- Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model.Journal of the American Chemical Society · 2025Article
- Unveiling the Configurational Landscape of Carbamate: Paving the Way for Designing Functional Sequence-Defined Polymers.The journal of physical chemistry. A · 2023Article
- Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning.Communications chemistry · 2023Article
- Conformational Distributions of Phenyl β-D-Glucopyranoside and Gastrodin in Solution by Vibrational Optical Activity and Theoretical Calculations.Molecules (Basel, Switzerland) · 2023Article
- A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides.The journal of physical chemistry. A · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Cyclic peptides are a promising class of compounds for next-generation antibiotics as they may provide new ways of limiting antibiotic resistance development. Although their cyclic structure will introduce some rigidity, their conformational space is large and they usually have multiple chiral centers that give rise to a wide range of possible stereoisomers. Chiroptical spectroscopies such as vibrational circular dichroism (VCD) are used to assign stereochemistry and discriminate enantiomers of chiral molecules, often in combination with electronic structure methods. The reliable determination of the absolute configuration of cyclic peptides will require robust computational methods than can identify all significant conformers and their relative population and reliably assign their stereochemistry from their chiroptical spectra by comparison with
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