Dresden 2026 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 14: Poster Session II

BP 14.60: Poster

Dienstag, 10. März 2026, 18:00–21:00, P2

Refining Coarse-Grained Models for Accurate Protein Folding and Mechanics — •Yi-Chen Tsai and Chi-cheng Chiu — National Cheng Kung University, Tainan, Taiwan

Accurately modeling protein folding and mechanical behavior in coarse-grained (CG) simulations requires balancing structural fidelity with physical realism. We develop a mesoscale modeling framework that advances CG protein simulations by integrating refined structure-based and hybrid physics-based approaches. The Gō-type structure-based model is refined by incorporating overlaid native-specific potentials, backbone dihedrals, improper torsions, and sidechain interactions. These additions improve folding accuracy, suppress chiral inversion, and yield more realistic mechanical responses across diverse proteins[1]. Building on this, a hybrid CG approach denoted as GōSPICA is developed by combining native-contact potentials with the physics-based SPICA CG force field. The hybrid model enables spontaneous folding, reproduces native fluctuation patterns and force-extension behavior, and remains fully compatible with membrane environments without relying on elastic network restraints. Together, these developments establish a versatile CG modeling framework for simulating protein behavior in biologically relevant environments.

[1] Y. Tsai et al., Phys. Chem. Chem. Phys., Advance Article (2025).

Keywords: Protein folding; Protein mechanical behavior; Molecular dynamics simulations; Coarse-grained models