Review Papers on Molecular Dynamics Simulations
A Special Issue of Molecules (ISSN 1420-3049) belonging to the section "Physical Chemistry".
Deadline for manuscript submissions: 31 October 2026 | Viewed by 312
Editors
Interests: molecular dynamics; free energy; ML; NNP; solvation; binding; non-covalent interactions
Interests: intrinsically disordered proteins; biological membranes; protein interactions; aqueous solutions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Molecular dynamics (MD) simulations occupy a central position in contemporary molecular research, offering detailed atomistic access to the structural, dynamical, and thermodynamic behavior of chemical, biological, and materials systems. Their broad applicability has been reinforced by sustained methodological progress in free energy calculations, solvation modeling, and the quantitative treatment of binding phenomena and non-covalent interactions. More recently, the incorporation of machine learning (ML) strategies to improve configurational sampling and introduce neural network potentials (NNPs) has enhanced the accuracy, transferability, and computational efficiency of MD-based approaches. This Special Issue, “Review Papers on Molecular Dynamics Simulations,” seeks to assemble high-quality review articles that provide critical and comprehensive assessments of recent developments across these areas. Contributions are especially encouraged in topics related to free energy methods, solvation and binding thermodynamics, molecular recognition, non-covalent interactions, and ML-enabled potential energy models and enhanced sampling methods. By bringing together authoritative reviews from diverse application domains, this Special Issue aims to offer a valuable reference framework and to stimulate further conceptual and methodological advances in molecular simulation.
Dr. Abdulkadir Koçak
Prof. Dr. Ricardo L. Mancera
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 250 words) can be sent to the Editorial Office for assessment.
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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly 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 2700 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.
Keywords
- molecular dynamics simulations
- free energy calculations
- machine learning
- neural network potentials
- binding free energy
- solvation free energy
- non-covalent interactions
- enhanced sampling
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