Computational methods in elucidating structural, functional, and dynamical properties of biomolecules have become indispensable in modern scientific research. X-ray crystallography has emerged as a leading technique in fragment-based drug design due to its higher throughput and sensitivity compared to other biophysical fragment hit identification methods. The study of biomolecules, such as proteins and nucleic acids, is crucial for understanding their roles in biological processes. Recent advancements in hardware and software, along with the development of web servers for computational data exchange, have significantly contributed to the success of computer-assisted drug design. Techniques such as molecular dynamics simulations, quantum mechanics calculations, and bioinformatics analyses provide detailed insights into biomolecular systems that are challenging to study experimentally. Despite these advancements, there remain gaps in integrating theoretical simulations with experimental data, which is essential for a comprehensive 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 unravelling biomolecular behaviours, 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.

To gather further insights into the boundaries and limitations of computational methods in biomolecular research, we welcome original research, perspectives and review articles addressing, but not limited to, the following themes:
- Crystal structure determination, molecular docking, and dynamics of potential drugs
- Computational methods in drug design and the development process to predict the metabolic fate of a drug candidate and establish a relationship between 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 developments for studying membrane proteins, protein-protein interactions, and nucleic acids

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Frontiers in Chemical Biology

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