作者
Alexandru Botan, Fernando Favela-Rosales, Patrick FJ Fuchs, Matti Javanainen, Matej Kanduc, Waldemar Kulig, Antti Lamberg, Claire Loison, Alexander Lyubartsev, Markus S Miettinen, Luca Monticelli, Jukka Määttä, OH Samuli Ollila, Marius Retegan, Tomasz Róg, Hubert Santuz, Joona Tynkkynen
发表日期
2015/12/10
期刊
The Journal of Physical Chemistry B
卷号
119
期号
49
页码范围
15075-15088
出版商
American Chemical Society
简介
Phospholipids are essential building blocks of biological membranes. Despite a vast amount of very accurate experimental data, the atomistic resolution structures sampled by the glycerol backbone and choline headgroup in phoshatidylcholine bilayers are not known. Atomistic resolution molecular dynamics simulations have the potential to resolve the structures, and to give an arrestingly intuitive interpretation of the experimental data, but only if the simulations reproduce the data within experimental accuracy. In the present work, we simulated phosphatidylcholine (PC) lipid bilayers with 13 different atomistic models, and compared simulations with NMR experiments in terms of the highly structurally sensitive C–H bond vector order parameters. Focusing on the glycerol backbone and choline headgroups, we showed that the order parameter comparison can be used to judge the atomistic resolution structural …
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A Botan, F Favela-Rosales, PFJ Fuchs, M Javanainen… - The Journal of Physical Chemistry B, 2015