Paper Citing NAMD - Abstract
Lyman, Edward; Cui, Haosheng; Voth, Gregory A.
Water under the BAR
BIOPHYSICAL JOURNAL, 99:1783-1790, SEP 22 2010
Many cellular processes require the generation of highly curved regions of cell membranes by interfacial membrane proteins. A number of such proteins are now known, and several mechanisms of curvature generation have been suggested, but so far a quantitative understanding of the importance of the various potential mechanisms remains elusive. Following previous theoretical work, we consider the electrostatic attraction that underlies the scaffold mechanism of membrane bending in the context of the N-BAR domain of amphiphysin. Analysis of atomistic molecular dynamics simulations reveals considerable water between the membrane and the positively charged concave face of the BAR, even when it is tightly bound to highly curved membranes. This results in significant screening of electrostatic interactions, suggesting that electrostatic attraction is not the main driving force behind curvature sensing, supporting recent experimental work. These results also emphasize the need for care when building coarse-grained models of protein-membrane interactions. These results are emphasized by simulations of oligomerized amphiphysin N-BARs at the atomistic and coarse-grained level. In the coarse-grained simulations, we find a strong dependence of the induced curvature on the dielectric screening.
