Abstract：
:Many biological cellular processes occur at the micro- or millisecond time scale. With traditional all-atom molecular modeling techniques it is difficult to investigate the dynamics of long time scales or large systems, such as protein aggregation or activation. Coarse graining (CG) can be used to reduce the number of degrees of freedom in such a system, and reduce the computational complexity. In this paper the first version of a coarse grained model for transmembrane proteins is presented. This model differs from other coarse grained protein models due to the introduction of a novel angle potential as well as a hydrogen bonding potential. These new potentials are used to stabilize the backbone. The model has been validated by investigating the adaptation of the hydrophobic mismatch induced by the insertion of WALP-peptides into a lipid membrane, showing that the first step in the adaptation is an increase in the membrane thickness, followed by a tilting of the peptide.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Spijker P,van Hoof B,Debertrand M,Markvoort AJ,Vaidehi N,Hilbers PAdoi
10.3390/ijms11062393subject
Has Abstractpub_date
2010-06-09 00:00:00pages
2393-420issue
6issn
1422-0067journal_volume
11pub_type
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