Previously we have introduced an implicit membrane model that combines a Generalized Born-based dielectric layer model for the electrostatic interactions with a simple insertion-dependent cavity term.  Here we describe two recent extensions of this model to improve its physical realism:  The first involves the addition of an implicit van der Waals formalism to improve the energetics of lateral interactions within the membrane. The formalism is based on an enthalpic approximation to the van der Waals component of the solvation free energy that is adapted to the membrane environment.  The implicit membrane model with the van der Waals term is applied to problems of membrane insertion and helix-helix association of membrane-interacting peptides. The second extension involves a dynamically varying membrane geometry to allow the membrane layer to respond to the insertion of membrane proteins. This model couples the dielectric layer model to elasticity theory for describing the cost of membrane deformations. The dynamically varying membrane model is applied to problems of membrane adaption in response to hydrophobic mismatches and the insertion of polar and charged amino acids.

Implicit membrane model with van der Waals interactions and flexible membrane geometry

243rd National Meeting (2012)

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