Understanding Biomolecular Folding and Assembly: The Energy Landscape Perspective

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Background

The structure-function paradigm continues to play a central role in our understanding of molecular biology. The advent of modern spectroscopy, and computer simulation techniques have enabled us to probe biomolecules at very fine spatial and temporal resolutions. It is becoming increasingly clear that biomolecules are not “static sculptures” but are endowed with a certain degree of flexibility that allows them to adopt different functionally relevant structures, over a hierarchy of time scales. During the last decade, energy landscape theory has emerged as the prime conceptual framework for understanding these intimate connections between structure, dynamics, and functions of biomolecules at the microscopic level. This statistical description of biomolecular structures and functions could provide unprecedented insights into the aging process, as well as lead to new design principles for multifunctional devices based on biology.

In the proposed Research Topic, we wish to highlight the versatility of the energy landscape framework, and how it can provide a unified approach in addressing seemingly unrelated problems in biology, ranging from protein and nucleic acid folding, protein aggregation and cellular aging, rational design of molecular drugs, as well as a material design inspired by the selectivity rules prevalent in molecular biology. This collection aims to include recent methodological advances in the field (both in terms of experiment and computer simulation technique) that have advanced our fundamental understanding of landscape theory at the molecular level, as well as the applications of these state-of-the-art techniques to a diverse range of systems. In the face of this global pandemic, tracing the molecular origins of disease and biological function is of contemporary interest. 

This collection welcomes papers highlighting advances in our understanding of biomolecular folding and assembly through the energy landscape perspective. Areas of interest could include, but are not limited to:
• Advancements in the field of energy landscape theory and its applications.
• Development of recent computer simulation algorithms, including rare event sampling techniques, that have greatly advanced our ability to probe biomolecular energy landscapes and probe events over a hierarchy of time scales.
• Development of new experimental tools (particularly in modern spectroscopy) that have provided a glimpse of energy landscapes, folding pathways, and transition state ensembles.
• The landscape picture is applied to the folding of globular proteins, and the hierarchical assembly of RNA. 
• Understanding protein aggregation and misfolding diseases, and how it is guided by aberrant transitions on the energy landscape. 
• Application of the energy landscape theory in understanding current biology problems, with special focus on the functions and behavior of intrinsically disordered proteins (IDPs) in isolation, or when bound to interacting partners, or in the context of liquid-liquid phase separation (LLPS).
• We also welcome papers, which exploit the framework of energy landscape theory, providing a basis for the studies of disease, including COVID19.

Keywords: Biomolecular Folding, Energy Landscape, Structure-Function, Drug Design, Simulation, Energy States

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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