About this Research Topic
In recent years, atomistic simulations have emerged as a powerful cross-disciplinary tool, spanning materials science, chemistry, physics, biophysics, and more. At the heart of this interdisciplinary landscape lies the ability to probe, at the atomic scale, the complex behavior of biological and nanostructured materials. Atomistic modeling techniques such as classical and quantum-based approaches have become indispensable tools for gaining a deep understanding of the behavior of these materials.
Our Research Topic, “Atomistic Simulations of Biological and Nanostructured Materials for Practical Applications”, aims to bring together a collection of cutting-edge research that uses atomistic simulations (MD, DFT, QM/MM, etc.) to reveal the underlying mechanisms of processes in biological and nanostructured systems, as well as to elucidate their physicochemical and electronic properties. These simulations have the potential to uncover the intricacies of complex biological systems and explain the properties of nanomaterials, enabling ground-breaking discoveries with a wide range of practical applications.
The primary goal of this thematic collection is to address critical scientific questions and technological challenges by harnessing the power of atomistic simulations. We seek to explore the atomic-scale details of biological and nanostructured materials to understand their behavior, properties, and interactions. Whether it is the study of plasma-induced oxidation effects on biomolecules like proteins, lipids, and sugars, or the investigation of synthesis mechanisms in new carbon nanostructures, our aim is to foster a comprehensive understanding that can underpin practical applications. Through this Research Topic, we intend to bridge the gap between theoretical and experimental observations. We encourage authors to contribute research articles and reviews that delve into the latest developments and breakthroughs in the realm of atomistic simulations, offering fresh perspectives and innovative solutions.
We invite researchers from diverse fields, including materials science, physics, biophysics and physical chemistry to contribute their simulation-based works to this collection of papers. Topics of interest include, but are not limited to:
- Atomistic/molecular simulations for the study of biological materials, such as proteins, lipids, and sugars
- Nanoscale simulations for the synthesis mechanisms and properties of novel nanostructures
- Computational approaches for the investigation of properties of new 0D, 1D, 2D and 3D materials
- Applications of machine-learned interatomic potentials for biological and nanostructured materials.
We welcome original research articles, reviews, brief research reports and perspectives that advance our knowledge of atomistic simulations and their real-world implications. Join us in unraveling the mysteries of biological and nanostructured materials at the atomic level.
Our Research Topic, “Atomistic Simulations of Biological and Nanostructured Materials for Practical Applications”, aims to bring together a collection of cutting-edge research that uses atomistic simulations (MD, DFT, QM/MM, etc.) to reveal the underlying mechanisms of processes in biological and nanostructured systems, as well as to elucidate their physicochemical and electronic properties. These simulations have the potential to uncover the intricacies of complex biological systems and explain the properties of nanomaterials, enabling ground-breaking discoveries with a wide range of practical applications.
The primary goal of this thematic collection is to address critical scientific questions and technological challenges by harnessing the power of atomistic simulations. We seek to explore the atomic-scale details of biological and nanostructured materials to understand their behavior, properties, and interactions. Whether it is the study of plasma-induced oxidation effects on biomolecules like proteins, lipids, and sugars, or the investigation of synthesis mechanisms in new carbon nanostructures, our aim is to foster a comprehensive understanding that can underpin practical applications. Through this Research Topic, we intend to bridge the gap between theoretical and experimental observations. We encourage authors to contribute research articles and reviews that delve into the latest developments and breakthroughs in the realm of atomistic simulations, offering fresh perspectives and innovative solutions.
We invite researchers from diverse fields, including materials science, physics, biophysics and physical chemistry to contribute their simulation-based works to this collection of papers. Topics of interest include, but are not limited to:
- Atomistic/molecular simulations for the study of biological materials, such as proteins, lipids, and sugars
- Nanoscale simulations for the synthesis mechanisms and properties of novel nanostructures
- Computational approaches for the investigation of properties of new 0D, 1D, 2D and 3D materials
- Applications of machine-learned interatomic potentials for biological and nanostructured materials.
We welcome original research articles, reviews, brief research reports and perspectives that advance our knowledge of atomistic simulations and their real-world implications. Join us in unraveling the mysteries of biological and nanostructured materials at the atomic level.
Keywords: Computer Simulations, Molecular Dynamics, Density Functional Theory, Biomolecules, Nanostructures
Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
