ArticleJournal of chemical information and modeling2020
GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra.
Article in Journal of chemical information and modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 16 citations in OpenAlex.
- Exploring the Origin of Molecular Chirality: A Standalone Suite of Tools to Visualize and Analyze Transition Current Density.Journal of chemical theory and computation · 2026Article
- The Immunosuppressive Properties of Cyclo-[Pharmaceutics · 2024Article
- How Crystal Symmetry Dictates Non-Local Vibrational Circular Dichroism in the Solid State.Angewandte Chemie (International ed. in English) · 2023Article
- A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides.The journal of physical chemistry. A · 2022Article
- Vibrational circular dichroism spectroscopy for probing the expression of chirality in mechanically planar chiral rotaxanes.Chemical science · 2020Article
- Analysis of Vibrational Circular Dichroism Spectra of Peptides: A Generalized Coupled Oscillator Approach of a Small Peptide Model Using VCDtools.The journal of physical chemistry. B · 2020Article
Corrections and comments
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Authors and funding
5 authors at 5 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
As computing power increases, vibrational circular dichroism (VCD) calculations on molecules of larger sizes and complexities become possible. At the same time, the spectra resulting from these computations become increasingly more cumbersome to analyze. Here, we describe the GUI implementation into the Amsterdam Density Functional (ADF) software package of VCDtools, a toolbox that provides a user-friendly means to analyze VCD spectra. Key features are the use of the generalized coupled oscillator analysis methods, as well as an easy visualization of the atomic electric and magnetic transition dipole moments which together provide detailed insight in the origin of the VCD intensity. Using several prototypical examples we demonstrate the functionalities of the program. In particular, we show how the spectra can be analyzed to detect differences between theory and experiment arising from large-amplitude motions or incorrect molecular structures and, most importantly, how the program can be used to prevent incorrect enantiomeric assignments.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.