Integrating Biophysical Approaches with Molecular Simulations and Artificial Intelligence to Unravel Biomolecular and Cellular Properties

In recent years, the integration of biophysical techniques with molecular simulations and artificial intelligence (AI) has revolutionized our understanding of biomolecular and cellular properties. These interdisciplinary approaches enable detailed exploration of molecular structures and dynamics, providing insights into complex biological systems. Biophysical methods offer empirical data, while simulations and AI models allow for predictions and interpretations at unprecedented scales and speeds, advancing our knowledge of biological processes.

The aim of this Research Topic is to address the challenge of comprehensively understanding biomolecular and cellular interactions by leveraging AI, molecular simulations, and biophysical techniques. By doing so, we can enhance our ability to model intricate processes such as protein folding, receptor-ligand interactions, and intracellular signaling. These integrated approaches can also illuminate larger-scale cellular behaviors, including morphogenesis, differentiation, and immune responses. Achieving this requires the development of innovative models that synergize experimental data with AI-driven simulations, enabling a deeper understanding of how cells operate and adapt to their environments.

We invite researchers to contribute manuscripts that explore the intersection of AI, molecular simulations, and biophysics. Topics of interest include, but are not limited to,

-protein dynamics,

- membrane behavior,

- cellular assembly,

- adaptive cell interactions.

Submissions can include original research, reviews, or methodological papers that advance these fields. We encourage contributions that highlight novel methodologies, integrative models, and their applications to biological questions, offering new perspectives on cellular and molecular functions.

Article types and fees

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Brief Research Report
• Case Report
• Data Report
• Editorial
• FAIR² Data
• FAIR² DATA Direct Submission
• General Commentary
• Hypothesis and Theory
• Methods
• ... View all formats

Articles that are accepted for publication by our external editors following rigorous peer review incur a publishing fee charged to Authors, institutions, or funders.

Article types

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Brief Research Report
• Case Report
• Data Report
• Editorial
• FAIR² Data
• FAIR² DATA Direct Submission
• General Commentary
• Hypothesis and Theory
• Methods
• Mini Review
• Opinion
• Original Research
• Perspective
• Policy Brief
• Review
• Systematic Review
• Technology and Code

Keywords: Molecular Simulations, Biophysical Techniques, Artificial Intelligence, Protein Dynamics, Cellular Behavior, Intracellular Signaling, Biomolecular Interactions

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.