About this Research Topic

Background

Besides diverse biophysical and biochemical experimental studies, computer simulations have been applied to work on the intricate interplay of protein structure and dynamics, which lie at the heart of understanding critical biological processes related to health, disease, and drugs. The advantage of computer simulation methods lies in their capability to supply molecular details in finding out the functional mechanisms of pharmacologically active proteins, which is a useful complement to experimental methods. Both advanced experimental and computational methods are key to finding out protein-protein interactions, protein-ligand binding, and discovering novel drugs.

Recent breakthroughs in computational simulations and experimental techniques offer unprecedented prospects for an in-depth exploration of proteins at the molecular level with the goal of solving cancer, immunity, and drug discovery. In order to decipher the dynamic facets that shape protein function, laying the groundwork for precise interventions and therapeutic strategies, special attention should be given to dynamic elements influencing protein function, encompassing conformational dynamics, assembly, condensation, and interactions such as protein-ligand and protein-membrane interactions. Through the integration of insights derived from these cutting-edge advancements in both methods, researchers aspire to enrich the broader comprehension of protein dynamics, contributing valuable knowledge that can be applied to address critical challenges in the life science fields. This comprehensive approach holds promise for advancing the field and fostering innovations in therapeutic development.

This Research Topic is devoted to both experimental and computational aspects of all kinds of studies related to cancer, immunity, and pharmacology. This includes a variety of experimental methods such as SPR, NMR, X-ray crystallography, Cryo-EM, and simulation methods such as molecular dynamics, correlation calculation, free energy perturbation, Thermodynamics Integration, molecular docking, virtual screening, artificial intelligence, and machine learning approaches, among others.

We welcome Original Research, Review, Mini Review, and Perspective articles on themes including, but not limited to:

• The functional dynamics of G protein-coupled receptors (GPCRs), innate immune proteins, and coronavirus proteins.

• The assembly or condensation processes of disease-relevant biological macromolecules.

• The diverse interactions involving pharmacologically active proteins, encompassing protein-ligand interactions and protein-membrane interactions.

Article types and fees

This Research Topic is open for submission in the following formats:

• Editorial
• Mini Review
• Original Research
• Perspective
• Review

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 is open for submission in the following formats:

• Editorial
• Mini Review
• Original Research
• Perspective
• Review

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.

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  You will choose your team of co-editors, curate a list of potential authors, send calls for participation and oversee the peer review process, accepting or recommending rejection for each manuscript submitted.

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