Computational Simulation of Macromolecular Processes Involved in Disease
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: 20 December 2024 | Viewed by 2748
Special Issue Editor
Interests: computational biology; molecular dynamics; rare diseases; antimicrobials; antivirals; cancer
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The structural information of macromolecules is of great importance for understanding the mechanisms underlying various types of diseases.
This atomic-scale information allows a precise understanding of the mechanisms underlying different types of biological systems, as well as techniques capable of computationally simulating the movement of these macromolecules in their biological environment, helping us to rationalize mechanisms and understand how biological systems operate, including intermolecular interactions, intracellular interactions, etc.
In addition, computational drug design relies on knowledge of the active sites or allosteric sites of enzymes to find chemical compounds that can stably bind to the amino acids present in them, thus inhibiting or modulating their activity.
This Special Issue welcomes contributions that use three-dimensional molecular structure techniques and/or virtual modeling in computational biology, alone or in combination with in vitro or in vivo strategies. The goal of these techniques may be disease prevention, discovery, characterization, or therapy. Papers addressing 3D screening strategies, the design of new drugs and therapies, and any original articles or comprehensive reviews related to molecular structure and simulation in biological systems are also welcome.
Dr. Paulino Gómez-Puertas
Guest Editor
Manuscript Submission Information
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Keywords
- computational biology
- virtual modeling
- drug discovery
- molecular dynamics
- molecular mechanism of disease
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