More than 30 % of the cytosolic proteins are estimated to interact with lipid membranes, regulating their function at specific sites of the cell. While these protein-membrane interactions are difficult to study experimentally, coarse-grained simulations provide valuable insights, if properly validated. To this aim, we compared the binding of the PH domain of PLC-δ1 in the MARTINI model to state-of-the-art atomistic simulations and the experimental literature. We propose a modification of the MARTINI model that is necessary and sufficient to study the membrane binding of the PH domain at near atomistic resolution.
Florian A. Herzog et al., Improved Side Chain Dynamics in MARTINI Simulations of Protein Lipid Interfaces, Journal of Chemical Theory and Computation, DOI 10.1021/acs.jctc.6b00122
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