On the role of physics and evolution in dictating protein structure and function

Area of Science:

• Protein structural biology
• Computational biophysics
• Origin of life studies

Background:

• Understanding the inherent properties of proteins is crucial for deciphering their function and evolution.
• Investigating the role of computer simulations in predicting protein structural and functional characteristics.

Purpose of the Study:

• To determine the extent to which protein structural and functional properties are inherent.
• To explore the implications of inherent protein properties for the origin of life.

Main Methods:

• Utilizing computer simulations to analyze quasi-spherical compact polypeptides (QS) lacking secondary structure.
• Examining artificial proteins (ART) with protein-like secondary structure.
• Comparing ART library properties with native single domain proteins (PDB).

Main Results:

• The ART library encompasses nearly all native global folds, pockets, and protein-protein interfaces found in PDB proteins.
• This indicates that many protein properties are intrinsic, with evolution primarily involved in fine-tuning.
• The study suggests promiscuous interactions are intrinsic to proteins, and basic biochemical functions may not require evolution.

Conclusions:

• A significant portion of protein structural and functional properties are inherent, not solely products of evolution.
• The findings suggest that the fundamental capacity for biochemical processes might be intrinsic to protein structures.
• This has profound implications for theories regarding the origin of life and early biochemical systems.