Nucleation Landscape of Biomolecular Condensates in the Grand Canonical Ensemble via Monte Carlo Simulations

We present a Monte Carlo framework for simulating the nucleation of biomolecular condensates in the grand canonical ensemble, which overcomes the limitations of fixed particle number and allows direct control of the dilute-phase concentration. Our approach combines conformation sampling with bias-en...

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Detalles Bibliográficos
Autor principal:	Aliasghar Sepehri (11414553) (author)
Otros Autores:	Gül H. Zerze (1587883) (author)
Publicado:	2025
Materias:	Biophysics Medicine Genetics Biological Sciences not elsewhere classified Physical Sciences not elsewhere classified reproducing structural properties individual cluster sizes grand canonical ensemble fixed particle number enabling accurate sampling diverse benchmark set allows direct control metastable prenucleation clusters disordered proteins across shaping nucleation pathways nonclassical nucleation pathway nonclassical nucleation mechanisms grained force fields monte carlo framework lc remains classical mpipi force field separating proteins larger clusters field parametrization study nucleation nucleation landscape work marks various conformations uncovering complex two phase sequence composition phase concentration mpipi coarse local minimum like geometry frequently adopt critical role biomolecular condensation biomolecular condensates
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Nucleation Landscape of Biomolecular Condensates in the Grand Canonical Ensemble via Monte Carlo Simulations

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