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Special Issue "Understanding the Thermodynamics, and Structures of Materials and Biomolecular Systems"

A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Thermodynamics".

Deadline for manuscript submissions: 15 October 2023 | Viewed by 186

Special Issue Editors

Department of Chemistry, Tufts University, Medford, OR 02155, USA
Interests: molecular dynamics; enhanced sampling; QM/MM; DFT; cyclic peptide design; peptide-based inhibitor design; enzymatic catalysis; photochemistry
Department of Chemistry, Vanderbilt University, Nashville 37240, USA
Interests: drug discovery; biomolecular simulations; molecular dynamics (MD); enhanced MD; QM/MM; DFT; TD-DFT; Monte Carlo simulation; computational method development
Department of Construction Materials Engineering and Geoengineering, Lublin University of Technology, Nadbystrzycka38 D 20 – 618 Lublin, Poland
Interests: material characterization; nanotechnology; nanomaterials; biosensors; advanced materials; biomolecules; electronic structure theory

Special Issue Information

Dear Colleagues,

In recent years, there has been growing interest in interdisciplinary research. The advent of new findings from this interdisciplinary research on different biomolecules and materials is not only a source of new scientific knowledge, but it has also enabled their chemical modification, which is critical for numerous applications. In this context, to date, understanding the properties and structure of biomolecules could be crucial for the development of therapeutics, drug discovery, biomolecule-based composites, and nanostructures for different biomedical applications. On the other hand, the design of new materials can serve the interest of a modern, sustainable, and green society.

Within the framework of the above overview, in this Special Issue on “Understanding the Thermodynamics and Structures of Materials and Biomolecular Systems”, we welcome and look forward to receiving valuable contributions on research focused on the structure, thermodynamics, dynamics, and energetics of materials and biomolecules. Our objective is to compile a comprehensive collection of original research articles, short communications, and review articles that are aimed at applications and advancements in this area of research.

Dr. Arghya Pratim Ghosh
Dr. Abdullah Al. Mamun
Dr. Szymon Malinowski
Guest Editors

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. Entropy is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). 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.


  • macro-, micro-, and nanomaterials
  • functional materials engineering
  • biomolecular structure and dynamics
  • structure–properties relationship
  • thermodynamic driving forces
  • entropy
  • Gibbs energy
  • nanostructures
  • peptides
  • functional biomolecules

Published Papers

This special issue is now open for submission.
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