A Molecular Dynamics Bridge Between Small and Large Scales
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".
Deadline for manuscript submissions: 25 September 2026 | Viewed by 175
Special Issue Editor
Special Issue Information
Dear Colleagues,
Molecular dynamics is a powerful modeling tool for matter, capable of simulating both equilibrium and non-equilibrium systems with atomistic resolution across a wide range of particle numbers: from a few-atomic systems to millions of atoms, representing materials and biochemical systems, and time intervals from a few tens of femtoseconds to microseconds. This Special Issue of the International Journal of Molecular Sciences will delve into new methodological developments and case studies in areas such as, but not limited to, nuclear quantum effects in molecular dynamics, enhanced sampling methods for rare events, photochemical and radiation chemistry simulations using molecular dynamics, analysis tools, and many more. We welcome papers that use molecular dynamics with a range of potential energy surfaces, including ab initio, classical force fields, machine learning potentials, and their combinations.
Dr. Denis S. Tikhonov
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-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
- molecular dynamics
- non-adiabatic dynamics
- sampling
- metadynamics
- atomistic simulations
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
