Advances in Human-Protein Interaction - Interactive and Immersive Molecular Simulations
Résumé
An abstract was not provided in the original work, so a preliminary abstract has been prepared as follows. Interactive Molecular Simulation (IMS) is a method to study protein folding and interactions in real time using interactive manipulation and haptic devices. We particularly focus on our own BioSpring software. The approach involves building a spring network model of the protein, which can be manipulated using a particle-based simulation that accounts for spring forces and unbound interactions. The model can also include an electrostatic field to study conformational changes caused by electrostatic constraints. IMS enables the visualization of large biomolecular structures at high frame rates and can be enhanced by graphics techniques such as GPU shaders and HyperBalls. Haptic rendering or the use of force feedback is also possible, but is often not implemented in IMS frameworks due to the challenges of computing steric and electrostatic interactions at high frame rates. However, haptic rendering has the potential to significantly improve the user's ability to understand and manipulate protein structures.