X-ray crystallography has emerged as a leading technique in fragment-based drug design as it allows higher throughput and sensitivity than other biophysical fragment hit identification methods. Computational methods applied to the crystallography are powerful tools for elucidating the structural, functional, and dynamical properties of biomolecules. The study of biomolecules, such as proteins, nucleic acids, is crucial for understanding their roles in biological processes. The availability and the decreasing cost of hardware and software, together with the development of several web servers on which to upload and download computational data, have contributed to the success of computer-assisted drug design. By employing techniques such as molecular dynamics simulations, quantum mechanics calculations, and bioinformatics analyses, researchers can gain insights into the intricate details of biomolecular systems that are otherwise challenging to study experimentally. Integrating theoretical simulations with experimental data has become essential for advancing our understanding of biomolecular systems.
This Research Topic aims to explore the cutting-edge developments and recent advances in computational methods used for studying the structural, functional, and dynamical properties of biomolecules. By bringing together researchers from multidisciplinary fields, we aim to foster collaborations and promote the exchange of ideas to tackle key challenges in this area. The goal of this Research Topic is to advance computational methodologies, demonstrate their application in unraveling biomolecular behaviors, and facilitate the translation of theoretical insights into experimental investigations. We welcome contributions that present novel computational techniques, case studies demonstrating the relevance of computational tools, and reviews highlighting the current state-of-the-art in this rapidly evolving field.
In this Research Topic we invite submissions addressing, but not limited to, the following themes:
• Crystal structure determination, molecular docking, and dynamics of potential drug
• Computational methods in drug design and the development process to predict the metabolic fate of a drug candidate to establish a relationship between the pharmacodynamics and pharmacokinetics.
• Bioinformatics approaches for biomolecular structure prediction, sequence analysis, and functional annotation
• Computational studies of protein-ligand interactions, including virtual screening
• Integration of computational simulations with experimental techniques for understanding biomolecular mechanisms
• Emerging computational development for studying membrane proteins, protein-protein interactions, and nucleic acids.
Keywords:
Protein structure, Crystallography, Computational Methods, Bioinformatics, Structural Analysis, Drug Design
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.
X-ray crystallography has emerged as a leading technique in fragment-based drug design as it allows higher throughput and sensitivity than other biophysical fragment hit identification methods. Computational methods applied to the crystallography are powerful tools for elucidating the structural, functional, and dynamical properties of biomolecules. The study of biomolecules, such as proteins, nucleic acids, is crucial for understanding their roles in biological processes. The availability and the decreasing cost of hardware and software, together with the development of several web servers on which to upload and download computational data, have contributed to the success of computer-assisted drug design. By employing techniques such as molecular dynamics simulations, quantum mechanics calculations, and bioinformatics analyses, researchers can gain insights into the intricate details of biomolecular systems that are otherwise challenging to study experimentally. Integrating theoretical simulations with experimental data has become essential for advancing our understanding of biomolecular systems.
This Research Topic aims to explore the cutting-edge developments and recent advances in computational methods used for studying the structural, functional, and dynamical properties of biomolecules. By bringing together researchers from multidisciplinary fields, we aim to foster collaborations and promote the exchange of ideas to tackle key challenges in this area. The goal of this Research Topic is to advance computational methodologies, demonstrate their application in unraveling biomolecular behaviors, and facilitate the translation of theoretical insights into experimental investigations. We welcome contributions that present novel computational techniques, case studies demonstrating the relevance of computational tools, and reviews highlighting the current state-of-the-art in this rapidly evolving field.
In this Research Topic we invite submissions addressing, but not limited to, the following themes:
• Crystal structure determination, molecular docking, and dynamics of potential drug
• Computational methods in drug design and the development process to predict the metabolic fate of a drug candidate to establish a relationship between the pharmacodynamics and pharmacokinetics.
• Bioinformatics approaches for biomolecular structure prediction, sequence analysis, and functional annotation
• Computational studies of protein-ligand interactions, including virtual screening
• Integration of computational simulations with experimental techniques for understanding biomolecular mechanisms
• Emerging computational development for studying membrane proteins, protein-protein interactions, and nucleic acids.
Keywords:
Protein structure, Crystallography, Computational Methods, Bioinformatics, Structural Analysis, Drug Design
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.