Multiscale Modelling of UniMolecular FRET Probes Using Monte Carlo Simulations

26th IUPAP Conference on Computational Physics

物理学;计算机科学

Sanyal, Shourjya^1,2 ; Mackernan, Donal^1 ; Coker, David F.^1,3

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

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

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/640/1/012016/pdf
DOI  :  10.1088/1742-6596/640/1/012016

学科分类：计算机科学（综合）

来源: IOP

【 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.