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Free energy evaluation in polymer translocation via Jarzynski equality

Authors
Journal
Physics Letters A
0375-9601
Publisher
Elsevier
Publication Date
Volume
378
Identifiers
DOI: 10.1016/j.physleta.2014.04.055
Keywords
  • Statistical Physics
Disciplines
  • Computer Science

Abstract

Abstract We perform, with the help of cloud computing resources, extensive Langevin simulations, which provide free energy estimates for unbiased three-dimensional polymer translocation. We employ the Jarzynski equality in its rigorous setting, to compute the variation of the free energy in single monomer translocation events. In our three-dimensional Langevin simulations, the excluded-volume and van der Waals interactions between beads (monomers and membrane atoms) are modeled through a repulsive Lennard-Jones (LJ) potential and consecutive monomers are subject to the Finite-Extension Nonlinear Elastic (FENE) potential. Analysing data for polymers with different lengths, the free energy profile is noted to have interesting finite-size scaling properties.

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