Molecular Modeling in Pharmaceutical Sciences
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 30 November 2025 | Viewed by 24
Special Issue Editor
Interests: antioxidants; antisense oligonucleotides; photodynamic therapy; senotherapeutics; molecular modeling; computer aided drug design
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Molecular modeling is a powerful tool in chemistry that enables the exploration and understanding of chemical and biochemical processes at the atomistic level. Its application in pharmacy is broad and impactful, ranging from elucidating mechanisms of drug action to predicting interactions of bioactive molecules with biological targets. This Special Issue aims to highlight advances in molecular modeling techniques—including quantum mechanics, molecular dynamics, and hybrid approaches—applied to pharmaceutically relevant compounds. Topics of interest include, but are not limited to, mechanistic studies of drug action at the molecular level; the simulation of interactions with proteins, membranes, nucleic acids, or other biomolecules; the modeling of synthetic or natural bioactive compounds; and structure-based drug design and activity prediction for novel or known compounds. Submissions may involve either newly synthesized compounds or theoretical predictions of pharmacological activity. We welcome original research articles and short communications that offer novel insights or methodological advances in this area.
Dr. Maciej Spiegel
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 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
- molecular modeling
- computer-aided drug design
- molecular docking
- drug discovery
- quantum chemistry
- molecular dynamics simulations
- virtual screening
- computational pharmacology
- pharmacy
- in silico methods
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