title: Calculation of membrane bending rigidity using field-theoretic umbrella sampling.
abstract: The free-energy change of membrane shape transformations can be small, e.g., as in the case of membrane bending. Therefore, the calculation of the free-energy difference between different membrane morphologies is a challenge. Here, we discuss a computational method - field-theoretic umbrella sampling - to compute the local chemical potential of a non-equilibrium configuration and illustrate how one can apply it to study free-energy changes of membrane transformations using simulations. Specifically, the chemical potential profile of the bent membrane and the bending rigidity of membrane are calculated for a soft, coarse-grained amphiphile model and the MARTINI model of a dioleoylphosphatidylcholine (DOPC) membrane.
authors.affiliation: Institute for Theoretical Physics, Georg-August-Universität, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany.
authors.forename: Y G
authors.initials: YG
authors.lastname: Smirnova
authors.affiliation: Institute for Theoretical Physics, Georg-August-Universität, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Müller
mesh_terms: D056004:Molecular Dynamics Simulation; D010713:Phosphatidylcholines / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D010713:Phosphatidylcholines; C017251:1,2-oleoylphosphatidylcholine