BioSpring: An elastic network framework for interactive exploration of macromolecular mechanics.

Abstract

BioSpring is an innovative tool for interactive molecular modeling and simulation, designed to explore the dynamics of biological structures in real time. Using an augmented elastic network model, the BioSpring framework enables researchers to intuitively examine complex biomolecules, and it combines real-time feedback with the user's experience. This capability makes it ideal for initial analysis of molecular systems, protein-protein and protein-DNA docking, protein mechanics, and protein-membrane interactions. The multi-resolution modeling approach combines accuracy and efficiency, supporting user-driven analysis of molecular interactions, conformational flexibility, and structural mechanics. This framework improves upon traditional methods in terms of robustness, accessibility, and ease of use, while requiring only modest computational resources and enabling a fast turnaround time to obtain initial results. It provides insights into molecular function and dynamics that advance the field of structural biology. Source code, executables, and examples for the BioSpring simulation engine are available at https://biospring.mol3d.tech.