Interactions of β-sheet cardiotoxins with implicit membrane
Another intriguing question which could be addressed to the utilization of the implicit membrane model is interaction of β-structural proteins with the membrane. For these purpose cardiotoxins from snake venom were chosen as objects of investigation.
Cardiotoxins (cytotoxins, CTXs) are subdivided into two classes: P-type and S-type:
Properties of two CTX from different classes were explored via combination of molecular dynamics in explicit water, MC simulations in implicit membrane and analysis of their hydrophobic properties.
Molecular dynamics in water
Purpose: Estimation of conformational mobility of CTXs in water environment.
Monte Carlo simulation (with implicit lipid bilayer model)
Purpose: Assessment of mode of CTXs binding with the membrane.
Mode of binding depends on the CTX type. P-type cardiotoxins interacts with the membrane mach stronger.
Distribution of molecular hydrophobicity potential (MHP) on molecular surface of membrane-bound state of CTX A5
Read more about the molecular hydrophobicity potential (MHP).
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