Multiscale Modelling of UniMolecular FRET Probes Using Monte Carlo Simulations

[摘要] Föster Resonance Energy Transfer (FRET) based biosensors are widely used in experimental biology to understand spatiotemporal dynamics of protein pairs both in-vivo and in-vitro. In our study we have developed an idealised model consisting of two macroparticles, representing proteins attached to fluorescent chromophores, linked with an idealized flexible linker consisting of N point-like beads joined by harmonic springs. Monte Carlo simulations with these models are used to investigate the influence of flexible linkers on unimolecular FRET based bio-sensors. The results provide qualitative insight into the efficacy of designing flexible peptide linkers.

[发布机构] CECAM-IRL, School of Physics, Complex Adaptive Systems Laboratory, University College Dublin, Dublin 4, Ireland^1;Systems Biology Ireland, University College Dublin, Ireland^2;Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston; MA; 02215, United States^3

[效力级别] 计算机科学 [学科分类] 计算机科学（综合）

[关键词] Experimental biology;Flexible linkers;Fluorescent chromophores;Harmonic springs;Macro-particles;Multi-scale modelling;Peptide linkers;Spatio-temporal dynamics