Research Topic

Structure-Function Metrology of Proteins

About this Research Topic

Proteins adopt a dizzying array of functions in nature. These range from metabolic enzymes to ion channels, and from those that respond to environmental cues to those involved in cell-autonomous feedback loops. Such versatility is enabled, and function fine-tuned, by the dynamic variations in protein structure that can evolve through the functional cycle. A clear understanding of such complexity is vital to help elucidate natural processes, improve the design, efficacy and shelf life of drugs and vaccines (small molecule and biologicals), and target disease biomarkers. Despite significant advances, it remains challenging to measure protein structure, function, and their relationship under near-native conditions at high spatial and temporal resolution. This challenge only intensifies when attempting to adhere to sound metrology principles that enable the traceable and validated measurements necessary for new bio-products, biotechnologies, or analytics to meet regulatory requirements and reach market in a timely and cost-effective manner.

The goal of this Research Topic is to illustrate the state-of-the-art in measuring protein structure (primary to quaternary) and its relationship to function and provide perspectives on what developments are necessary to move this forward. A crucial aspect of this is an assessment of where protein measurement stands in the context of metrology: e.g., measurement uncertainty, standardization, reproducibility, traceability, the need for inter-comparison studies, etc.. Proteins are central to drug and vaccine discovery and development, as targets or active species, and such metrological considerations are vital to overcoming the so-called “reproducibility crisis” in the Life Sciences sector and help to stem the alarming rise in drug attrition rates. Again, we will seek views on what advances are necessary to enable the protein measurement and the metrology communities to more closely converge.

Methods of interest include recent advances in X-ray crystallography (including time resolved, XFEL), Cryo-EM, NMR and mass spectrometry methods such as native ion mobility, hydrogen-deuterium exchange and cross-linking. We are particularly interested in how these are used in combination for cross-validation and alongside other biophysical (FTIR, Raman, DLS, CD, etc.) and computational (MD simulations, QM/MM, machine learning, etc.) approaches, and imaging / bioassays for functional reference.

The goal of the topic is to provide a critical overview of the state-of-the-art in measuring protein structure (primary to quaternary) and its relationship to function and how to work towards doing so in accordance with the principles of metrology. Topics of interest include:

• The state of the art in measuring protein (native, engineered, de novo, peptides, etc.) structure and relating to function and how to move this forward
• The need for protein metrology and its challenges (traceability, standardization, reproducibility, sources of error, inter-comparison studies, etc.)
• Protein measurement and metrology for drug and vaccine discovery and development
• Protein measurement and metrology for biotechnology and synthetic biology
• The role of computational approaches (theory, simulations, machine learning, AI, etc.)

Submissions welcome: Original Research, Brief Research Report, Review / Mini Review, Perspective, Methods


Keywords: biological macromolecules, structural analysis, measurement uncertainty, standardisation, drug and vaccine development


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.

Proteins adopt a dizzying array of functions in nature. These range from metabolic enzymes to ion channels, and from those that respond to environmental cues to those involved in cell-autonomous feedback loops. Such versatility is enabled, and function fine-tuned, by the dynamic variations in protein structure that can evolve through the functional cycle. A clear understanding of such complexity is vital to help elucidate natural processes, improve the design, efficacy and shelf life of drugs and vaccines (small molecule and biologicals), and target disease biomarkers. Despite significant advances, it remains challenging to measure protein structure, function, and their relationship under near-native conditions at high spatial and temporal resolution. This challenge only intensifies when attempting to adhere to sound metrology principles that enable the traceable and validated measurements necessary for new bio-products, biotechnologies, or analytics to meet regulatory requirements and reach market in a timely and cost-effective manner.

The goal of this Research Topic is to illustrate the state-of-the-art in measuring protein structure (primary to quaternary) and its relationship to function and provide perspectives on what developments are necessary to move this forward. A crucial aspect of this is an assessment of where protein measurement stands in the context of metrology: e.g., measurement uncertainty, standardization, reproducibility, traceability, the need for inter-comparison studies, etc.. Proteins are central to drug and vaccine discovery and development, as targets or active species, and such metrological considerations are vital to overcoming the so-called “reproducibility crisis” in the Life Sciences sector and help to stem the alarming rise in drug attrition rates. Again, we will seek views on what advances are necessary to enable the protein measurement and the metrology communities to more closely converge.

Methods of interest include recent advances in X-ray crystallography (including time resolved, XFEL), Cryo-EM, NMR and mass spectrometry methods such as native ion mobility, hydrogen-deuterium exchange and cross-linking. We are particularly interested in how these are used in combination for cross-validation and alongside other biophysical (FTIR, Raman, DLS, CD, etc.) and computational (MD simulations, QM/MM, machine learning, etc.) approaches, and imaging / bioassays for functional reference.

The goal of the topic is to provide a critical overview of the state-of-the-art in measuring protein structure (primary to quaternary) and its relationship to function and how to work towards doing so in accordance with the principles of metrology. Topics of interest include:

• The state of the art in measuring protein (native, engineered, de novo, peptides, etc.) structure and relating to function and how to move this forward
• The need for protein metrology and its challenges (traceability, standardization, reproducibility, sources of error, inter-comparison studies, etc.)
• Protein measurement and metrology for drug and vaccine discovery and development
• Protein measurement and metrology for biotechnology and synthetic biology
• The role of computational approaches (theory, simulations, machine learning, AI, etc.)

Submissions welcome: Original Research, Brief Research Report, Review / Mini Review, Perspective, Methods


Keywords: biological macromolecules, structural analysis, measurement uncertainty, standardisation, drug and vaccine development


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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Submission Deadlines

30 June 2021 Abstract
19 November 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

30 June 2021 Abstract
19 November 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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