Editorial Board Members’ Collection Series: “Molecular Dynamics”
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".
Deadline for manuscript submissions: 20 April 2026 | Viewed by 9869
Special Issue Editors
Interests: computational biology; molecular dynamics; rare diseases; antimicrobials; antivirals; cancer
Special Issues, Collections and Topics in MDPI journals
Interests: antiviral strategies; DNA-binding molecules; DNA-binding polyamides; small DNA tumor viruses; negative strand RNA viruses; HPV; bioorganic; biomimetic; organic chemistry; NextGen sequencing; green chemistry; biochemistry; biophysical; synthetic; analytical chemistry; bioinorganic chemistry
Special Issue Information
Dear Colleagues,
The molecular dynamics simulation of macromolecule motion enables the computational study of proteins, carbohydrates, nucleic acids, lipids, solvents, ions, and metabolites at temporal and spatial scales, which is not accessible by other methods.
In addition, computational drug design relies on knowing the active sites or allosteric sites of enzymes to find chemical compounds that can stably bind to the amino acids present in them, thus inhibiting or modulating their activity.
The present collection will comprise contributions that discuss the following topics related to the computational simulation of macromolecules (though this list is not exhaustive):
- Quantum Mechanics;
- Classical mechanics;
- Hybrid QM/MM;
- Molecular dynamics at the atomic level;
- Steered molecular dynamics;
- Coarse-graining;
- Docking(Protein–protein, protein–ligand);
- The molecular dynamics of protein–ligand interactions;
- Drug design;
- Virtual screening.
Manuscripts in which computational simulation is used to propose physically realistic and novel models of biological processes, as well as their potential for use in the study of disease, are welcome.
Dr. Paulino Gómez-Puertas
Prof. Dr. James K. Bashkin
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-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
- quantum mechanics
- classical mechanics
- hybrid QM/MM
- molecular dynamics at the atomic level
- steered molecular dynamics
- coarse-graining
- docking(protein–protein, protein–ligand)
- the molecular dynamics of protein–ligand interactions
- drug design
- virtual screening
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