Advancements in Molecular Dynamics Simulations in Chemistry and Biochemistry
A Special Issue of Processes (ISSN 2227-9717) belonging to the section "Chemical Processes and Systems".
Deadline for manuscript submissions: 30 September 2026 | Viewed by 262
Editor
Interests: colloidal systems; molecular simulation; statistical mechanics; equation of state
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Molecular dynamics has expanded significantly in recent decades and has enabled a much deeper understanding of not only chemical processes but also biological phenomena. By providing atomistic insight into the time evolution of complex systems, it allows researchers to investigate mechanisms that are often inaccessible to purely experimental techniques. As computational power and methodological developments continue to advance, molecular dynamics has become an essential tool for exploring structure–property relationships, reaction pathways, and the interplay between microscopic interactions and macroscopic behavior.
The Special Issue, entitled “Advancements in Molecular Dynamics Simulations in Chemistry and Biochemistry”, seeks original contributions that employ molecular dynamics simulations to elucidate a wide range of chemical and biochemical phenomena. Submissions highlighting methodological advances, novel applications, and mechanistic insights are particularly encouraged.
Topics of interest include, but are not limited to, the following:
- Interfacial phenomena
- Reaction mechanisms
- The effect of explicit water in colloidal particle simulations
- Applications of machine learning in molecular dynamics
- Charge regulation in colloidal particles
We invite both original research papers and in-depth review articles from academic and industrial communities, with special interest in contributions that combine molecular simulations with experimental verification or provid eactionable insights for chemical and biochemical systems.
Dr. Amin Bakhshandeh
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 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. Processes 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 2400 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
- classical molecular dynamics simulation
- colloidal particles
- transport phenomena
- explicit model of water molecules
- interfacial phenomena
- polymers
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