Modelling solute–solvent interactions in VCD spectra analysis with the micro-solvation approach

C Merten - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Vibrational circular dichroism (VCD) spectroscopy has become an important part of the
(stereo-) chemists' toolbox as a reliable method for the determination of absolute …

[HTML][HTML] Tackling stereochemistry in drug molecules with vibrational optical activity

J Bogaerts, R Aerts, T Vermeyen, C Johannessen… - Pharmaceuticals, 2021 - mdpi.com
Chirality plays a crucial role in drug discovery and development. As a result, a significant
number of commercially available drugs are structurally dissymmetric and enantiomerically …

[HTML][HTML] Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning

T Vermeyen, A Cunha, P Bultinck… - Communications …, 2023 - nature.com
Abstract Vibrational Circular Dichroism (VCD) spectra often differ strongly from one
conformer to another, even within the same absolute configuration of a molecule. Simulated …

[HTML][HTML] Computational methods and points for attention in absolute configuration determination

H Zhu, Y Wang, LA Nafie - Frontiers in Natural Products, 2023 - frontiersin.org
With the rapid development of high performance computers and computational methods,
including software, an increasing number of experimental chemists have tried to use …

Simplified and enhanced VCD analysis of cyclic peptides guided by artificial intelligence

JM Batista, VP Nicu - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Cyclic peptides are privileged structures in medicinal chemistry; however, their solution-state
structure characterization is difficult. Vibrational circular dichroism (VCD) spectroscopy is a …

VCD spectroscopy reveals that a water molecule determines the conformation of azithromycin in solution

DP Demarque, M Kemper, C Merten - Chemical Communications, 2021 - pubs.rsc.org
We report the IR and VCD spectra of azithromycin, a macrolide antibiotic with a total of 18
stereogenic centers. The computational analysis of the spectra reveals that a single water …

Synthesis and VCD Spectroscopic Characterization of a Series of Azacryptands from a Chiral Valine‐Based Derivative of Tris (2‐aminoethyl) amine (TREN)

C Müller, K Scholten, E Engelage… - Chemistry–A European …, 2023 - Wiley Online Library
Utilizing experimental and computational vibrational circular dichroism (VCD) spectroscopy,
we explored the conformational preferences of a series of chiral C3‐symmetric …

Absolute configuration assignment of highly fluorinated carboxylic acids via VCD and MRR spectroscopy

DJS De Waele, S Luyten, RE Sonstrom… - … Acta Part A: Molecular …, 2024 - Elsevier
Chiral analysis has become a crucial step in studying the stereospecific synthesis of Active
Pharmaceutical Ingredients (APIs). Both Vibrational Circular Dichroism (VCD) and Molecular …

Conformational preferences induced by cyclization in orbitides: a vibrational CD study

MAS Yokomichi, HRL Silva, LEVN Brandao… - Organic & …, 2022 - pubs.rsc.org
Orbitides are bioactive head-to-tail natural cyclic peptides from plant species. Their
bioactivity is intrinsically related to the main conformations adopted in solution, whose …

Unveiling the Configurational Landscape of Carbamate: Paving the Way for Designing Functional Sequence-Defined Polymers

AF Perez Mellor, J Brazard, S Kozub… - The Journal of …, 2023 - ACS Publications
Carbamate is an emerging class of a polymer backbone for constructing sequence-defined,
abiotic polymers. It is expected that new functional materials can be de novo designed by …