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 214
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
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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
