Computer-Based Solutions to Investigate Biological- and Health-Related Problems

Dear Colleagues,

Computational methods have been recognized as a reliable way to approach biological and health-related problems. Many state-of-the-art computational methods have been developed to address significant problems in the scientific community. For example, various software and other tools have been used to simulate biomolecules, design drugs, and predict protein structure, protein–protein/DNA/RNA interactions, and pKa. The known structures of biomolecules have allowed atomic simulations, coarse-grained models, and other computational approaches to successfully study biological- and health-related problems. Focusing on interdisciplinary computational advances in physics/chemistry/biology/computer science, we propose a topic on computer-based solutions to understand biological- and health-related problems. This Topic aims to develop and utilize computational algorithms and big data to explore new solutions to biological and health-related problems. Original papers and high-quality review articles are welcome for this Topic. Potential topics include, but are not limited to:

• Molecular dynamic simulations;
• Coarse-grained modeling approaches;
• Software and/or database development for biology research;
• Protein–protein/DNA/RNA interactions;
• Prediction of protein-ligand interaction energies;
• Drug design;
• Report of clinical/experimental data that can be used for machine learning purposes (all data must be provided in the supplement or through an open-access website);
• New pipelines utilizing AlphaFold, RoseTTAFold, and/or other machine-learning-based methods to address different biological and health-related problems.

Dr. Lin Li
Dr. Yi He
Topic Editors