The role of computational methods in decoding biomolecules' structural, functional, and dynamic complexities is crucial in advancing scientific frontiers. X-ray crystallography and molecular dynamics simulations particularly excel in fragment-based drug design and biophysical analyses due to their enhanced throughput and precision.

Recognising the diverse applications in biological processes and drug design, this Research Topic aims to highlight both the latest advancements and innovative methodologies across computational studies. With significant improvements in computational resources and data exchange platforms, the integration and analysis of complex biomolecular data have reached a new level of efficacy, coming closer to bridging the gap between theoretical models and experimental validations.

This Research Topic seeks to gather insights from various disciplines to foster interdisciplinary collaborations, encouraging submissions that not only deepen computational expertise but also translate theoretical findings into tangible scientific contributions. Contributions should ideally focus on, but are not limited to, the following refined themes:

• Advanced Techniques in Crystal Structure Determination: Molecular docking and dynamic simulations of potential therapeutic agents, with an emphasis on specific diseases such as cancer or neurodegenerative disorders.

• Innovations in Computational Drug Design: Detailed studies predicting the metabolic fate of drug candidates, incorporating pharmacodynamics and pharmacokinetics, using advanced computational frameworks.

• Bioinformatics for Biomolecular Research: New algorithms for structure prediction, sequence analysis, and functional annotation, highlighting their application in unravelling complex biological questions.

• Protein-Ligand Interactions and Virtual Screening: Emphasis on methodological innovations and integration with AI technologies to enhance screening processes.

• Integrative Computational and Experimental Methods: Focus on the synthesis of simulation data with experimental biophysics, providing a holistic view of biomolecular mechanisms.

• Emerging Tools for Membrane Proteins and Complex Interactions: Exploration of computational tools designed for membrane proteins, protein-protein interactions, and nucleic acids, with a clear emphasis on method development and data integration challenges.

By elaborating on these themes and emphasising interdisciplinary research, methodological innovation, and practical impact, this Research Topic aims to significantly advance the computational examination of biomolecules.

We especially encourage submissions that advance open science, including original research, perspective pieces, review articles, and mini-reviews. We are also interested in the development of open-source tools and methodologies that improve the reproducibility and accessibility of computational research in the biomolecular field.

Contributions from collaborative international and inter-laboratory projects are also highly encouraged to foster a diverse scientific community and comprehensive insights.

Are you interested in contributing a manuscript to this Research Topic?

Computational Advances in Biomolecular Structure, Function, and Dynamics