Coarse-grained model of titrating peptides interacting with lipid bilayers (CROSBI ID 259270)
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Podaci o odgovornosti
Tesei, Giulio ; Vazdar, Mario ; Lund, Mikael
engleski
Coarse-grained model of titrating peptides interacting with lipid bilayers
Molecular-level computer simulations of peptide aggregation, translocation, and protonation at and in biomembranes are impeded by the large time and length scales involved. We present a computa- tionally efficient, coarse-grained, and solvent-free model for the interaction between lipid bilayers and peptides. The model combines an accurate description of mechanical membrane properties with a new granular representation of the dielectric mismatch between lipids and the aqueous phase. All-atom force fields can be easily mapped onto the coarse-grained model, and parame- ters for coarse-grained monopeptides accurately extrapolate to membrane permeation free ener- gies for the corresponding dipeptides and tripeptides. Acid-base equilibria of titratable amino acid residues are further studied using a constant-pH ensemble, capturing protonation state changes upon membrane translocation. Important differences between histidine, lysine, and arginine are observed, which are in good agreement with experimental observations.
peptide ; bilayer ; coarse graining ; molecular dynamics
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Podaci o izdanju
149 (24)
2018.
244108
13
objavljeno
0021-9606
1089-7690
10.1063/1.5058234