Unveiling Vibrational Couplings in Model Peptides in Solution by a Theoretical Approach

Unveiling Vibrational Couplings in Model Peptides in Solution by a Theoretical Approach

Vibrational analysis of peptides in solution and the theoretical determination of the effects of the microenvironment on infrared and Raman spectra are of key importance in many fields of chemical interest. In this work, we present a computational study combining static quantum mechanical calculatio...

Full description

Saved in:
Bibliographic Details
Main Authors: Federico Coppola, Fulvio Perrella, Alessio Petrone, Greta Donati, Luciana Marinelli, Nadia Rega
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Molecules
Subjects:
ab initio molecular dynamics
DFT
model peptides
hydrogen bonding in aqueous solution
solvent effects on vibrational dynamics
environmental effects
Online Access:https://www.mdpi.com/1420-3049/30/13/2854
Tags: Add Tag
No Tags, Be the first to tag this record!
Login for hold and recall information

Internet

https://www.mdpi.com/1420-3049/30/13/2854

Similar Items