Applications of Computational Modeling in Disease, Infection and Drug Design
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 (31 December 2021) | Viewed by 15779
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,
Simulation techniques using computational biology, including molecular modeling, molecular dynamics, ligand docking or drug screening, allow rationalization at the molecular level of the causes of different diseases. Using these virtual modeling techniques, it is possible to understand why a variant in an amino acid causes the failure of an enzyme or a group of macromolecules in the case of diseases of genetic origin. Likewise, the interactions between viral proteins and different target proteins in the host cell can be modeled, as well as the design of new antiviral compounds. It is also possible to simulate the functioning of bacterial proteins responsible for their pathogenicity in detail. In the latter case, antibiotic-resistant bacteria have become a major cause of mortality and morbidity and the main threat in hospital- and community-acquired infections. Among the ways to address antibiotic resistance, the use of computer-designed new drugs and therapies appears as the most innovative.
In this Special Issue, we welcome papers using virtual modeling techniques in computational biology, alone or in combination with in vitro or in vivo strategies, for the characterization and therapy of diseases, whether of genetic origin, or viral or bacterial infections, including the design of new drugs and therapies.
Dr. Paulino Gómez-Puertas
Guest Editor
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Keywords
- computational biology
- drug design
- molecular dynamics
- genetic diseases
- virus infection
- antimicrobials
- antibiotic resistance
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