ACS Nano, 2013, 7(10):9428-9442

Nontrivial behavior of water in the vicinity and inside lipid bilayers as probed by molecular dynamics simulations

The atomic-scale diffusion of water in the presence of several lipid bilayers mimicking biomembranes is characterized via unconstrained molecular dynamics (MD) simulations. Although the overall water dynamics corresponds well to literature data, namely, the efficient braking near polar head groups of lipids, a number of interesting and biologically relevant details observed in this work have not been sufficiently discussed so far; for instance, the fact that waters "sense" the membrane unexpectedly early, before water density begins to decrease. In this "transitional zone" the velocity distributions of water and their H-bonding patterns deviate from those in the bulk solution. The boundaries of this zone are well preserved even despite the local (

Krylov NA, Pentkovsky VM, Efremov RG

IBCH: 4369
Ссылка на статью в журнале: http://pubs.acs.org/doi/10.1021/nn4042392
Кол-во цитирований на 11.2023: 33
Информация пока не проверена модераторами