Thermodynamic Details of Pinholin S2168 Activation Revealed Using Alchemical Free Energy Simulations.

Abstract excerpt

Pinholin S2168 is a viral integral membrane protein whose function is to form nanoscopic "pinholes" in bacterial cell membranes to induce cell lysis as part of the viral replication cycle. Pinholin can transition from an inactive to an active conformation by exposing a transmembrane domain (TMD1) to the extracellular fluid. Upon activation, several copies of the protein assemble via interactions among a second...

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• Membrane Proteins
• Molecular Dynamics Simulation
• Mutation
• Thermodynamics
• Viral Proteins