Recent Advances on Molecular Modeling in Pharmaceutics
A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Pharmaceutical Technology, Manufacturing and Devices".
Deadline for manuscript submissions: 30 October 2025
Special Issue Editor
Interests: cyclodextrins; polymorphism; crystals; inclusion complexes; calculations; quantum mechanics; GIPAW, GIAO, CASTEP; phase transition
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The application of various molecular modeling methods in pharmaceutics is highly appreciated and well established. Due to the great variety of such techniques, the in silico calculations can be used not only to predict the outcomes of experiments but also to explain, at the molecular level, the obtained results. Therefore, their application can save time and reduce the costs of experiments, particularly in the field of pharmaceutics. Moreover, with the constant increase in computational power, the results of such calculations and simulations are becoming more accurate and, thus, more helpful.
This Special Issue will gather studies in which particular attention is paid to the application, benchmarking, and evaluation of various molecular modeling methods, conducted at both the quantum mechanical (QC) and molecular mechanics (MM) levels of theory, related to the field of pharmaceutics, especially pharmaceutical formulation, process development, drug delivery, pharmacokinetics, and biopharmaceutics.
Original research papers, both experimental and theoretical, and review articles are welcome for this Special Issue. The results of theoretical calculations should be supported by comparison with experimental outcomes, particularly biological or chemical experiments.
Dr. Łukasz Szeleszczuk
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. Pharmaceutics is an international peer-reviewed open access monthly 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 2900 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
- DFT
- quantum mechanics
- molecular mechanics
- quantum chemistry
- molecular dynamics
- adsorption simulations
- molecular modeling
- pharmacokinetics
- biopharmaceutics
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