Special Issue "Molecular Dynamics Modeling and Simulation"
Deadline for manuscript submissions: 10 February 2023 | Viewed by 18743
Interests: computer-aided drug design; molecular dynamics simulations; anti-virulence agents; antibacterials; natural compounds
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; modeling and simulation; structure–activity relationship; virtual screening; protein-protein interactions; protein interaction networks; metadynamics
Understanding the dynamic interactions of molecules is fundamental in material and life sciences. For example, physiological or pathological protein–protein interactions or interactions between drugs and their biological target molecules are of special interest for drug development. In pharmaceutical formulations and drug delivery systems, insight into the molecular interactions of the drug with water and excipients gives valuable information on the properties of the formulation, or studying the dynamics and interactions of biological lipid bilayers can give understanding to many important biological processes. Molecular dynamics (MD) modeling is a powerful approach that can be used to simulate molecular motions and interactions over a period of time. In recent years, state-of-the-art computational platforms and advanced MD methods have made it possible to provide plausible explanations for various biological events, as well as predicting drug binding kinetics or material properties, thus reducing the need for tedious and expensive experimental procedures.
The aim of this Special Issue is to present a contemporary overview of the application of MD simulations in material and life sciences, especially in the context of drug discovery and development. Original research papers and short communications, as well as review articles that address the theoretical and methodological aspects of MD simulations, are all welcome. The submission of articles covering the topics listed below are particularly encouraged.
Dr. Outi Salo-Ahen
Dr. Parthiban Marimuthu
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. Processes 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 2000 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.
- Induced-fit binding
- Free energy estimation
- QM/MM simulations
- Enhanced sampling
- Cryptic binding pockets
- Biological networks
- Steered or targeted molecular dynamics
- Drug-polymer interactions
- Drug-nanoparticle interactions
- Biological membranes
- Peptide vaccines