Molecular Simulation of Protein Structure and Interactions
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 30 August 2024 | Viewed by 297
Special Issue Editors
Interests: molecular dynamics simulation; biological membranes; protein structure and dynamics; protein-protein and protein-ligand interactions; structure-based drug design
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Molecular simulation methods allow the study of biomolecules in exquisite atomistic detail, enabling the characterisation of molecular mechanisms and their associated thermodynamics and kinetics properties. Developments in force fields and enhanced sampling methods, alongside the wider availability of exascale computing resources, are facilitating the investigation of much more complex systems at substantially larger time and length scales. The interface of biology and materials in molecular sciences are also being increasingly characterised by various molecular simulation and artificial intelligence approaches.
This special issue is aimed at recent research using molecular simulation approaches to study complex biomolecular systems such as intrinsically disordered proteins, protein aggregation, liquid-liquid phase separation, membrane receptor activation, peptide- and protein-membrane interactions, macrobiomolecular complex formation and interactions, protein-surface interactions, and proteins in biomaterials. New methods and force fields developed for these systems, including the use of artificial intelligence, are also of particular interest.
Prof. Dr. Ricardo L. Mancera
Dr. Nevena Todorova
Guest Editors
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
- conformation and interactions of intrinsically disordered proteins
- protein aggregation in disease
- activation of membrane receptors
- interactions of peptides and proteins with model cell membranes
- formation, stability and interactions of biomacromolecular complexes
- proteins in biomaterials
- enhanced sampling methods
- protein force fields
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.
- e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.
Further information on MDPI's Special Issue polices can be found here.