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Molecular Dynamics Techniques in the Artificial Intelligence Era

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

Deadline for manuscript submissions: 31 December 2025 | Viewed by 13

Special Issue Editors


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Guest Editor
Instituto de Química, Departamento de Físico-Química, Universidade Federal Fluminense (UFF), Outeiro de São João Batista, s/n, Niterói 24020-141, Rio de Janeiro, Brazil
Interests: computational chemistry; carbon dioxide capture and conversion; lithium-ion batteries; machine learning; quantum chemistry
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Department of Chemical, Paper, and Biomedical Engineering, Miami University, 64 Engineering Building 650 E High Street, Oxford, OH 45056, USA
Interests: thermodynamics; phase-equilibrium; molecular simulation; separation processes
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Departamento de Química, Instituto Militar de Engenharia (IME), Praça General Tibúrcio, 80, Rio de Janeiro 22290-270, RJ, Brazil
Interests: computational chemistry; carbon dioxide capture and conversion; lithium-ion batteries; machine learning; quantum chemistry

Special Issue Information

Dear Colleagues,

From its origins in the mid-20th century as a computational tool to understand the dynamic behavior of atoms and molecules, molecular dynamics (MD) simulations have become indispensable for investigating a vast range of phenomena, from the intricate folding of proteins to the design of novel materials and drug therapies. Crucial to the accuracy of these simulations are robust force fields, and this Special Issue features significant developments in force field methodologies, critically important for achieving reliable results. The issue also explores statistical mechanics for insightful MD analysis and the transformative potential of machine learning in accelerating MD approaches. By providing unprecedented atomic-level insights, MD simulations are poised to drive innovation across diverse scientific disciplines, and this collection offers a focused overview of its current advancements and future promise. Topics:

  • Force field developments for classical MD simulations.
  • Statistical mechanics applied to MD analysis and post-processing.
  • Molecular dynamics based on machine learning developments.
  • New insights and perspectives on molecular dynamics simulations.
  • Molecular dynamics applied in drug delivery.
  • Free energy methods applied in molecular dynamics simulations.
  • Advances in molecular dynamics: embracing the artificial intelligence revolution.
  • Bridging the divide: molecular dynamics and artificial intelligence for future discoveries.
  • New tools and developments in molecular dynamics simulations.

Prof. Dr. Luciano Tavares Costa
Dr. Andrew S. Paluch
Prof. Dr. Itamar Borges Junior
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. 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.

Keywords

  • computational chemistry
  • carbon dioxide capture and conversion
  • lithium-ion batteries
  • machine learning
  • quantum chemistry

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Published Papers

This special issue is now open for submission.
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