Computational Studies of Biomolecules
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".
Deadline for manuscript submissions: closed (1 October 2020) | Viewed by 2501
Special Issue Information
Dear Colleagues,
This Special Issue is the continuation of our previous special issue "Computational Studies of Structure-Dynamics-Function Relationships in Biomolecules".
Computational Chemistry Methods are nowadays widely applied for studying biomolecular structure, mechanisms, dynamics, and function. Molecular Dynamic (MD) simulations 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 application in drug design, chemical biology and biotechnology. Importantly, the increased computational power and the development of high-performance computing made further possible the growth in synergistic computational–experimental studies in the most actual areas of biomolecular sciences in timeliness manner.
The current Special Issue aims to attract high quality contributions of modeling biomolecular structure, dynamics, function and interactions with potential of interpretation of experimental data and application 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
- Modelling of protein and nucleic acids dynamics
- Protein Docking
- Protein-ligand interactions
- Nucleic acid ligand interactions
- Protein design
- Computational enzymology–enzymatic reaction mechanisms
- Proteins homology modeling
Research Associate Professor Tatyana Karabencheva-Christova
Associate Professor Christo Z. Christov
Guest Editors
Manuscript Submission Information
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