Molecular Dynamics Simulations in Structural Biology: From Proteins to Complex Biomolecular Systems
A special issue of Current Issues in Molecular Biology (ISSN 1467-3045). This special issue belongs to the section "Bioinformatics and Systems Biology".
Deadline for manuscript submissions: 31 January 2026 | Viewed by 27
Special Issue Editor
2. Facultad de Ciencias Exactas y Tecnologías, Departamento Académico de Química, Universidad Nacional de Santiago del Estero, Santiago del Estero 4200, Argentina
Interests: density functional theory (DFT); FTIR/vibrational spectroscopy; protein–ligand interactions; molecular docking; bio nanoparticles & enzymatic systems; computational chemistry; alkaloid–protein interaction mechanisms; enzyme structural and functional characterization
Special Issue Information
Dear Colleagues,
This Special Issue The purpose of this is to gain insights into the atomic structures and the temporal evolution of proteins, including experimental techniques, as well as mathematical and computational modeling approaches for the comprehension of biological function.
There is also interest in molecular interactions involved in the protein function and molecular docking. It is known that the role biological of new proteins is usually very complicated to determine.For this reason, dynamic simulations are extraordinary tool for predicting the behavior in the binding side. Therefore, the objective of this Special Issue is to publish high-quality articles, including original research, reviews, short communications, and clinical reports on diagnosis, investigation, and treatment, where the proteins and their biocomplexes are participants at the molecular level.
Dr. Ana E. Ledesma
Guest Editor
Manuscript Submission Information
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Keywords
- protein
- molecular docking
- dynamic simulation
- biomolecular systems
- molecular interactions
- structural modification
- enzyme activity
- biological function
- antioxidant activity
- infrared spectroscopy
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