Artificial Intelligence and Computer-Aided Design: Molecular Simulation Technology in Exploring Bioactive Compounds for Health Promotion
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Bioactives and Nutraceuticals".
Deadline for manuscript submissions: 30 August 2025 | Viewed by 143
Special Issue Editor
Interests: food science; phytochemicals; nutraceuticals; pharmaceuticals; functional foods; molecular nutrition; cell biology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
With the promotion of interdisciplinary theory, molecular simulation technology (MST) has evolved beyond its initial application in computer-aided drug design. The use of MST now extends to various areas focused on health benefits, including pharmacology, phytomedicine, ethnopharmacology, molecular nutrition, and ethnopharmacology, where it has attained an indispensable position in research concerning bioactive compounds and health promotion.
As an emerging research technique, MST is utilized to explore the interaction mechanisms and structure–activity relationships between bioactive compounds and human curing protein targets and between bioactive compounds and the environment. MST overcomes the limitations of traditional in vitro experimental methods, such as UV–vis spectroscopy, fluorescence spectroscopy, and electrochemical methods, which cannot directly display atomic-level interactions. MST includes molecular docking, molecular dynamics simulations, and quantum mechanics, enabling the precise and intuitive prediction of atomic-level bonding modes and revealing the details of mechanisms that are challenging to uncover through in vitro models.
Because of its ability to surpass the limitations of aimlessness, time-consuming processes and laborious scientific experiments, researchers are increasingly embracing MST to first conduct their research and later validate the simulated results. This Special Issue aims to compile the latest research and reviews about applying molecular MST in pharmacology, phytomedicine, ethnopharmacology, nutrition, food sciences, etc.
Prof. Dr. Baojun Xu
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 simulation
- bioactive compounds
- molecular docking
- molecular dynamics
- quantum mechanics
- functional mechanisms
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.
