About this Research Topic
Atomistic simulations have become a cornerstone in the interdisciplinary fields of materials science, chemistry, physics, and biophysics, offering unprecedented insights into the atomic-scale behavior of biological and nanostructured materials. These simulations, which include classical and quantum-based approaches, have significantly advanced our understanding of the physicochemical and electronic properties of these complex systems. Despite the progress, several critical questions remain unanswered, particularly regarding the intricate mechanisms underlying biological processes and the synthesis of novel nanostructures. Recent studies have demonstrated the potential of atomistic simulations to elucidate phenomena such as plasma-induced oxidation effects on biomolecules and the formation mechanisms of new carbon nanostructures. However, there is still a pressing need for more comprehensive investigations that bridge the gap between theoretical predictions and experimental observations.
This Research Topic aims to harness the power of atomistic simulations to address pivotal scientific questions and technological challenges. By focusing on the atomic-scale details of biological and nanostructured materials, we seek to uncover the fundamental mechanisms that govern their behavior, properties, and interactions. Specific objectives include understanding the effects of plasma on biomolecules, elucidating the synthesis pathways of novel nanostructures, and exploring the properties of new 0D, 1D, 2D, and 3D materials. Through this thematic collection, we aim to foster a deeper understanding that can translate into practical applications, thereby bridging the gap between theoretical models and experimental findings.
To gather further insights into the atomic-scale behavior of biological and nanostructured materials, we welcome articles addressing, but not limited to, the following themes:
- 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 invite original research articles, reviews, brief research reports, and perspectives that advance our knowledge of atomistic simulations and their real-world implications.
This Research Topic aims to harness the power of atomistic simulations to address pivotal scientific questions and technological challenges. By focusing on the atomic-scale details of biological and nanostructured materials, we seek to uncover the fundamental mechanisms that govern their behavior, properties, and interactions. Specific objectives include understanding the effects of plasma on biomolecules, elucidating the synthesis pathways of novel nanostructures, and exploring the properties of new 0D, 1D, 2D, and 3D materials. Through this thematic collection, we aim to foster a deeper understanding that can translate into practical applications, thereby bridging the gap between theoretical models and experimental findings.
To gather further insights into the atomic-scale behavior of biological and nanostructured materials, we welcome articles addressing, but not limited to, the following themes:
- 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 invite original research articles, reviews, brief research reports, and perspectives that advance our knowledge of atomistic simulations and their real-world implications.
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.
