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 9171
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
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. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). 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
- molecular docking
- conceptual DFT
- bioavailability
- bioactivity scores
