Computational Chemical Biology 2021
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Chemical Biology".
Deadline for manuscript submissions: closed (31 March 2022) | Viewed by 10055
Special Issue Editors
Interests: conceptual DFT; computational peptidology; bioavailability; bioactivity scores; ADME
Interests: molecular modeling; molecular docking; DFT; binding energy; bioavailability; bioactivity scores
Special Issue Information
Dear Colleagues,
The development of efficient computer equipment, computing cluster growth, high-speed networks, and high-performance software have allowed increasing the precision of the prediction of properties for a wide range of applications on organic materials and biological systems.
Molecular modeling tools are extremely helpful in predicting properties and supplying important explanations that allow a complex comprehension of biological systems. The use of simulation techniques leads to an easier discovery of interactions and interaction types between molecular systems. For example, computational chemistry techniques significantly improve the prediction of active sites and finding of groups of geometric and electronic properties for optimal interaction with specific biological targets and an adequate biological response.
These interactions are related to the reactivity properties of the molecular systems involved. Particularly, the conceptual density functional theory has shown an accurate reproduction of interesting properties through the application of different combinations of algorithms, functionals, and theory levels that allow reducing the deviation between desire and expected results.
We invite authors to submit original research that contributes to the development of new methodologies for the improvement of prediction of properties, theoretical features to understand biological systems, and the exploration of biological functions.
Potential topics include but are not limited to:
- Computational structure–activity relationship;
- Development of calculations of reactivity properties of ligands and targets;
- Development of methodologies to improve the properties prediction in biological systems;
- The role of simulation in biological systems properties prediction;
- Molecular docking;
- Molecular dynamics.
Prof. Dr. Daniel Glossman-Mitnik
Dr. Norma Flores-Holguín
Guest Editors
Manuscript Submission Information
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Keywords
- molecular docking
- conceptual DFT
- bioavailability
- bioactivity scores
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