Advances in Molecular Modeling, Docking and Simulations of Protein Structure, 2nd Edition
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Macromolecules".
Deadline for manuscript submissions: 30 November 2024 | Viewed by 77
Special Issue Editor
Interests: molecular modeling; peptide design; protein structure; transmembrane channel and protein; oncogenic proteins; potential of mean force
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Molecular modeling has been used for decades as a support for or in combination with experimental results. Most in silico experiments in this area have covered nano-, micro-, and, recently, meso-scale events/phenomena/mechanisms of interest.
This Special Issue of IJMS aims to compile original research articles or novel communications that address the use of molecular modeling, molecular docking, and computer simulations in the context of their predictive power/essential contribution in: (i) identifying novel aspects of molecular mechanisms/structure–activity relationships within protein complexes (e.g., looking into protein associations); (ii) analyses/predictions of protein/peptide structures (e.g., peptides’ structural transitions/pathways); (iii) understanding interactions in protein complexes (e.g., determining ligand/protein–protein binding sites/affinities); (iv) designing novel protein-binding ligands/peptides (e.g., design of novel anti-microbial/anti-cancer peptides), etc.
Works should utilize computational tools such as molecular dynamics simulations (in all their varieties), molecular docking, Monte Carlo methods, molecular modeling methods, QM/MM, etc. Researchers are encouraged to develop symbiotic relationships with experimental results.
Systems simulated/analyzed should include amino acid-based proteins or peptides. The study of complexes with DNA/RNA/lipids/ligands, etc., is also encouraged.
Dr. Lorant Janosi
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.
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Keywords
- molecular modeling
- protein structure
- molecular mechanisms
- protein interactomics
- ligand design
- peptides
- molecular dynamics
- molecular docking
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