Fast vibrational analysis of molecular systems

Petitjean, Hugo; Giard, Aude; Flament, Jean‐Pierre; Berthomieu, Catherine; Berthomieu, Dorothée

Type de document :

Article dans une revue scientifique: Article original

DOI :

10.1002/jcc.27450

URL permanente :

http://hdl.handle.net/20.500.12210/119950

Titre :

Fast vibrational analysis of molecular systems

Auteur(s) :

Petitjean, Hugo [Auteur]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
Giard, Aude [Auteur]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
Flament, Jean‐Pierre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Berthomieu, Catherine [Auteur]
Interactions Protéine Métal [IPM]
Berthomieu, Dorothée [Auteur]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]

Titre de la revue :

Journal of Computational Chemistry

Pagination :

2374-2382

Éditeur :

Wiley

Date de publication :

2024-06-22

ISSN :

0192-8651

Discipline(s) HAL :

Chimie
Informatique [cs]

Résumé en anglais : [en]

The development of infrared difference spectroscopy provides unprecedented insights on structures of complex molecules like metalloproteins. However, the relevant information can be hard to find among the many bands of the ...
Lire la suite >The development of infrared difference spectroscopy provides unprecedented insights on structures of complex molecules like metalloproteins. However, the relevant information can be hard to find among the many bands of the vibrational spectra. The ab initio modeling is very helpful to assign the frequencies to vibrational modes but it is a challenge to process the huge quantity of data into descriptors useful for experimentalists. To this end, we developed a new tool called VIBMOL allowing to analyze vibrational modes of molecules from hessian matrices calculated with common quantum chemistry codes. VIBMOL program runs on Unix machines. Through a new graphical interface, the users can calculate the normal modes of molecules, visualize them, simulate infrared spectra, and explore the Potential Energy Distribution of normal modes among any set of vibration coordinates. It is combined with an interface program (gosdmu) formatting relevant data from the GAUSSIAN program. VIBMOL code is available upon request to the authors. A discussion is provided to help the readers to choose between a large choice of different software and it shows how VIBMOL can make the IR assignment easier in the context of collaborations with experimentalists.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Collections :

Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL

Date de dépôt :

2025-01-23T04:39:15Z

Fast vibrational analysis of molecular systems BibTeX CSV Excel RIS

Fast vibrational analysis of molecular systems

BibTeX

CSV

Excel

RIS