Advances in Modeling and Simulation of Biomolecules
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".
Deadline for manuscript submissions: 30 April 2025 | Viewed by 34
Special Issue Editor
Interests: computational molecular biology; molecular dynamics simulation; force field model development; bioinformatics; computer-aided drug design
Special Issue Information
Dear Colleagues,
As a useful supplement to experiments, molecular modeling not only provides an in-depth understanding of the mechanisms underlying experimental observations at the molecular level but also offers reasonable predictions for directing the experiments. From biomolecular simulations under in vitro or physiological conditions, structural, functional, thermodynamic, and kinetic properties can be accessible via, for instance, quantum mechanics (QM) or molecular mechanics (MM) approaches or a combined QM/MM strategy in explicit or implicit solvent media. This Special Issue aims to collect reviews or research papers on the development and application of computational algorithms and/or models for the modeling and simulation of biomolecules such as proteins, nucleic acids, sugars, and lipids, as well as their conjugates. Manuscripts with a combined experimental and computational method are, of course, welcome as well.
Dr. Haiyang Zhang
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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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
- molecular dynamics simulations
- model parameterization
- protein structure and function
- protein–ligand interactions
- computer-aided drug design
- biomolecular association and assembly
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