Implicit models of biological membrane environments are attractive as an alternative to explicit treatments because they reduce the system complexity and avoid long lipid relaxation times. The development and application of the HDGB implicit membrane model, a Generalized Born-based dielectric layer model, is discussed. Applications of the model involve interfacial interactions of membrane-bound peptides, in particular phospholamban and viral fusion peptides. In both cases, the implicit membrane simulations offer new insight into their conformational dynamics while the results are fully consistent with available experimental data. Recent new developments of the HDGB method involve two areas:  1) Inclusion of a separate implicit solute-solvent van der Waals term with the principle goal to improve interactions within the membrane bilayer such as between interacting transmembrane helices. 2) Coupling of the dielectric layer model to elasticity theory to allow dynamically deformable membrane geometries. This development is illustrated with the membrane response to the insertion of charged amino acids and to hydrophobically mismatched transmembrane helices.

Implicit modeling of membrane environments with the HDGB model

244th National Meeting (2012)

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