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Quantum Chemistry, Vibrational Spectroscopy and Biophysics on Biomolecules

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".

Deadline for manuscript submissions: 29 September 2024 | Viewed by 52

Special Issue Editor

Special Issue Information

Dear Colleagues,

Quantum chemical calculations, particularly DFT methods, appear to offer the best combination of accuracy and efficiency, and they are extensively employed today in the prediction of the biomolecular structure and electronic properties of many systems, in computer-aided drug design, in catalysis and chemical reactivity, in surfaces and periodic solids, in transport, and in enhancing optical and magnetic properties, etc. The combination of DFT calculations with molecular dynamics promises to provide an efficient means of studying the structures and reactions of molecules and extended systems.

This Special Issue aims to collect papers related to any aspect of quantum chemical calculations and their application to biomolecules and complex reactions, including molecular simulations, structure predictions, inter-molecular interactions, spectroscopic calculation, as well as developments in the theory and experiments.

This Special Issue welcomes the submission of previously unpublished manuscripts (original research or reviews) detailing recent advances in quantum chemical calculations. Examples of these studies may include the following:

  • Quantum chemical calculations;
  • Structure prediction;
  • Molecular design;
  • Vibrational spectra simulations;
  • Electronic properties.

Prof. Dr. Mauricio Alcolea Palafox
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • molecular simulations
  • computer calculations
  • structure predictions
  • molecular structure
  • DNA structure
  • nucleobases pairs
  • inter-molecular interactions
  • spectroscopic predictions
  • scaling
  • Raman simulations
  • macromolecular crystallography
  • molecular modeling
  • electronic properties

Published Papers

This special issue is now open for submission.
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