Structure-based drug development is an essential area of research where a detailed understanding of biomolecules, molecules, nanostructures, and their interactions is the key to success. Although the study of isolated molecules through molecular modeling can provide important information, when it comes to biological activity, for example, it is crucial to describe the interactions between molecular systems. Thus, there is an excellent interest in computational methods to predict and describe these interactions. Computational modeling, or in silico experimentation, represents one of the most critical advances in the research and development of molecules with biological activity. Molecular modeling is an essential tool for investigating and understanding nanometric systems' properties, studying molecules with pharmacological potential, and understanding the molecular interactions that occur in biological systems.
This Research Topic will publish articles containing the results of research directed toward the in-silico study of the interaction between nanostructures, biomolecules, or molecules. In silico experimentation provides the basis for the generation of new data that can be used in the development of molecules with biological activity involving different areas of knowledge such as biochemistry; physiology; pharmacology; physics; and chemistry, for example. The importance of research activities in nanotechnology is verified by the number of publications related to the subject, with an exponential increase in the last decade, which can strongly indicate the impact on biological and biomedical research. Thus, knowledge of the three-dimensional structure of complexes (nanostructures, biomolecules, or molecules) can allow the prediction of intermolecular interactions to help in the development of molecules with more potent biological activity and with fewer side effects that may or may not be associated with nanostructures. Furthermore, computational and theoretical studies of molecules, proteins, and nanostructures, and their interactions have advanced significantly in recent years, reinforcing the role of computational simulations at different levels as a valuable tool in researching and developing molecules with biological activity.
We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Computer simulations at different levels (classical, quantum, semi-empirical, and docking) to assess how molecules with biological activity can interact with nanostructures and, consequently, better be able to suggest how to control their delivery through nanosystems more efficiently.
• Study the relationship between the pH of the medium and the state of protonation and structural conformation of proteins, biomolecules, and molecules.
• Obtaining the profile of molecule-protein, protein-protein, or nanostructure interaction through different methodologies, including molecular fragmentation methods.
• Improvement of computational simulation methodologies for studying the interaction between molecules, biomolecules, and nanostructures.
• Computer simulations to study the corona effect of proteins.
Studies may or may not be associated with experiments.
Keywords:
Quantum mechanics, molecular modelling, interaction energy, nanostructures, biomolecules
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.
Structure-based drug development is an essential area of research where a detailed understanding of biomolecules, molecules, nanostructures, and their interactions is the key to success. Although the study of isolated molecules through molecular modeling can provide important information, when it comes to biological activity, for example, it is crucial to describe the interactions between molecular systems. Thus, there is an excellent interest in computational methods to predict and describe these interactions. Computational modeling, or in silico experimentation, represents one of the most critical advances in the research and development of molecules with biological activity. Molecular modeling is an essential tool for investigating and understanding nanometric systems' properties, studying molecules with pharmacological potential, and understanding the molecular interactions that occur in biological systems.
This Research Topic will publish articles containing the results of research directed toward the in-silico study of the interaction between nanostructures, biomolecules, or molecules. In silico experimentation provides the basis for the generation of new data that can be used in the development of molecules with biological activity involving different areas of knowledge such as biochemistry; physiology; pharmacology; physics; and chemistry, for example. The importance of research activities in nanotechnology is verified by the number of publications related to the subject, with an exponential increase in the last decade, which can strongly indicate the impact on biological and biomedical research. Thus, knowledge of the three-dimensional structure of complexes (nanostructures, biomolecules, or molecules) can allow the prediction of intermolecular interactions to help in the development of molecules with more potent biological activity and with fewer side effects that may or may not be associated with nanostructures. Furthermore, computational and theoretical studies of molecules, proteins, and nanostructures, and their interactions have advanced significantly in recent years, reinforcing the role of computational simulations at different levels as a valuable tool in researching and developing molecules with biological activity.
We welcome Original Research, Review, Mini Review and Perspective articles on themes including, but not limited to:
• Computer simulations at different levels (classical, quantum, semi-empirical, and docking) to assess how molecules with biological activity can interact with nanostructures and, consequently, better be able to suggest how to control their delivery through nanosystems more efficiently.
• Study the relationship between the pH of the medium and the state of protonation and structural conformation of proteins, biomolecules, and molecules.
• Obtaining the profile of molecule-protein, protein-protein, or nanostructure interaction through different methodologies, including molecular fragmentation methods.
• Improvement of computational simulation methodologies for studying the interaction between molecules, biomolecules, and nanostructures.
• Computer simulations to study the corona effect of proteins.
Studies may or may not be associated with experiments.
Keywords:
Quantum mechanics, molecular modelling, interaction energy, nanostructures, biomolecules
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.