Studies on membrane hydration.: Part I. Monte Carlo simulation of the cholesterol—water interface
AR Engelmann, CM Llanos, PG Nyholm… - Journal of Molecular …, 1987 - Elsevier
Abstract Metropolis—Monte Carlo simulations were carried out on a system consisting of
water in contact with a polar interface representing a layer of cholesterol molecules. X-ray
diffraction data of a cholesterol monohydrate crystal were used to build up a model for a
cholesterol monolayer consisting of fixed cholesterol fragments with an hydrophilic head
(Fig. 1). The polar surface was taken as a grid of isolated hydroxyl groups. Special boundary
conditions were introduced to represent the triclinic symmetry of the crystal in an orthogonal …
water in contact with a polar interface representing a layer of cholesterol molecules. X-ray
diffraction data of a cholesterol monohydrate crystal were used to build up a model for a
cholesterol monolayer consisting of fixed cholesterol fragments with an hydrophilic head
(Fig. 1). The polar surface was taken as a grid of isolated hydroxyl groups. Special boundary
conditions were introduced to represent the triclinic symmetry of the crystal in an orthogonal …
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