DFT Applications in Molecular Biology and Biophysics
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 (20 February 2025) | Viewed by 3585
Special Issue Editor
Interests: molecular structure of DNA-RNA microhelices; molecular structure of nucleosides and nucleobases; DFT applications to different systems; infrared and Raman vibrational wavenumbers; scaling the wavenumbers
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Density functional theory (DFT), in its various forms, is a computational quantum method that has become an invaluable tool for many researchers across a range of disciplines. DFT methods have emerged during the past several decades as a powerful methodology for the simulation of chemical systems, and they have become an important research tool for chemists, physicists and molecular biologists. DFT methods provide the best combination of accuracy and efficiency, and they are extensively used today in the prediction of the biomolecular structure and electronic properties of many systems, in computer-aided drug design, in catalysis and chemical reactivity, in surfaces and periodic solids, in transport, optical and magnetic properties, etc. The combination of DFT calculations with molecular dynamics promises to provide an efficient way to study structures and reactions in molecules and extended systems. They are less computationally demanding than other computational methods, and have a similar accuracy.
This Special Issue aims to collect papers related to any aspect of DFT Applications in Molecular Biology and Biophysics, including molecular simulations, structure predictions, and inter-molecular interactions, in computer-aided drug design and in all biomolecules more generally.
Dr. Mauricio Alcolea Palafox
Guest Editor
Manuscript Submission Information
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Keywords
- biophysics
- molecular biology
- molecular systems and processes
- biomolecular interactions
- docking calculations
- DFT applications
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