Computational Studies of Biomolecules (Closed)
A topical collection in International Journal of Molecular Sciences (ISSN 1422-0067). This collection belongs to the section "Molecular Biophysics".
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Interests: enzyme reaction mechanisms and dynamics; non-heme iron histone demethylases; multiscale modeling of epigenetic mechanisms
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemical biology; enzyme mechanisms; catalytic activity and inhibition; computer-aided drug design; conformational dynamics of proteins and nucleic acids; biomolecular spectroscopy; bioinorganic enzymology
Special Issues, Collections and Topics in MDPI journals
Topical Collection Information
Dear Colleagues,
Computational chemistry methods are nowadays widely applied for studying biomolecular structure, mechanisms, dynamics, and function. Molecular dynamic (MD) simulation methods, quantum mechanic (QM) methods, combined quantum mechanics/molecular mechanics (QM/MM), molecular docking, and other computational techniques have proven to be very useful for fundamental understanding of structure–function relationships in biomolecules, but also very useful for applications in drug design, chemical biology, and biotechnology. Importantly, the increased computational power and the development of high-performance computing have made it possible to achieve growth in synergistic computational–experimental studies in the most topical areas of biomolecular sciences in a timely manner.
The current Topical Collection aims to attract high-quality contributions of modeling biomolecular structures, dynamics, functions, and interactions with the potential of interpretation of experimental data and applications in drug design and protein design.
Topics of interest:
- Development and validation of new computational modeling methods;
- Computational studies of proteins’ structure–function relationships;
- Computational investigations of nucleic acids’ structure–function relationships;
- Modeling of protein and nucleic acid dynamics;
- Protein docking;
- Protein–ligand interactions;
- Nucleic acid–ligand interactions;
- Protein design;
- Computational enzymology–enzymatic reaction mechanisms;
- Protein homology modeling.
Prof. Dr. Christo Z. Christov
Dr. Tatyana Karabencheva-Christova
Collection Editors
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