Advances in Computer-Aided Drug Design and Molecular Dynamics Simulations
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Biomolecular Crystals".
Deadline for manuscript submissions: 28 February 2025 | Viewed by 41
Special Issue Editors
Interests: computer-aided drug design; computational chemistry; medicinal chemistry; molecular dynamics simulation; virtual screening; multiscale simulations
Interests: computational chemistry; molecular and polymer modeling; computer-aided drug design (CADD)
Interests: medicinal chemistry
Special Issue Information
Dear Colleagues,
With the rapid advancement of science and technology, computer-aided drug design (CADD) and molecular dynamics (MD) simulations have become increasingly prominent in drug development. These methods provide crucial support for the efficient and accurate prediction of drug–target interactions. To further promote research and application in this field, we are organizing a Special Issue in the Biomolecular Crystals Section of the journal Crystals, titled "Advances in Computer-Aided Drug Design and Molecular Dynamics Simulations".
This Special Issue aims to compile the latest research findings related to CADD and MD simulations, particularly their innovative applications in biomolecular crystal studies. We welcome submissions in the following areas:
Computer-Aided Drug Design: Including structure-based drug design, virtual screening, quantitative structure–activity relationship (QSAR) models, etc.
Molecular Dynamics Simulations: Covering classical MD simulations, enhanced sampling techniques, free energy calculations, and large-scale molecular simulations.
Biomolecular Crystal Studies: Involving the analysis of biomacromolecular crystal structures, crystal growth mechanisms, and the interactions between drugs and biomolecular crystals.
Multiscale Simulations and Integrated Methods: Combining quantum mechanics, molecular mechanics, and coarse-grained models, as well as computational simulations integrated with experimental data.
Case Studies and Applications: Demonstrating the successful applications of CADD and MD simulations in actual drug development, including but not limited to the design and optimization of anticancer, antiviral, and antibacterial drugs.
Dr. Xueping Hu
Prof. Dr. William J Welsh
Guest Editors
Dr. Shaoqing Du
Guest Editor Assistant
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. Crystals 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 2100 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
- computer-aided drug design
- molecular dynamics simulations
- biomolecular crystals
- structure-based drug design
- virtual screening
- quantitative structure–activity relationship
- free energy calculations
- multiscale simulations
- enhanced sampling techniques
- protein–ligand interactions
