Computational Chemistry in Bionanotechnology

Dear Colleagues,

The application of computational chemistry in the field of bionanotechnology has expanded in recent years with significant developments in computer software and hardware, together with equally evident developments in computational methodologies. Computational chemistry techniques provide information regarding systems at the atomic level, allowing the data obtained to be rationalized experimentally and future experiments to be guided by predicting new characteristics and behaviors. Computational chemistry techniques range from first-principle approaches, such as ab initio methods and density functional theory (DFT), which are based on quantum chemistry, to semi-empirical methods, such as density functional tight binding (DFTB), which facilitate simulations using pre-fitted parameters, to molecular mechanics (MM) and molecular dynamics (MD) calculations, which are based on approximate classical potentials.

The recent combination of nanotechnology and biology has led to the development of vital systems, both in biology and in nanoengineered materials. Bionanotechnology is today an established and cutting-edge interdisciplinary research area that is located at the interface between chemistry, physics, biology, materials science, engineering, and medicine, and that finds application in numerous technological fields. Biological systems are essential in nanotechnology in terms of achieving biocompatibility and processes that are not dangerous to health; furthermore, many new applications are being developed by mimicking natural systems.

The purpose of this Special Issue, entitled “Computational Chemistry in Bionanotechnology”, is to focus on the biomedical, food, agricultural, energy, and environmental fields. Topics of interest include, but are not limited to, the following:

• Bionanotechnology in plants and agriculture;
• Biosensors;
• Bionanotechnologies in medicines;
• Biomimetic coatings;
• Conductive systems;
• Drug delivery;
• Emerging technologies on the nano and microscale;
• Polymeric coatings for any use;
• Photonic materials;
• Smart medical materials and antimicrobial coatings;
• Water treatment based on Bionanotechnologies.

Dr. Emiliano Laudadio
Guest Editor

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