Membrane protein properties revealed through data-rich electrostatics calculations

Membrane protein properties revealed through data-rich electrostatics calculations
Marcoline, Bethel et al. 2015 (Grabe Lab - UCSF) - Structure (Cell)

• Electrostatic characteristics important for ion channel selectivity and stability of charged membrane-spanning segments
• PB equation gold standard for protein electrostatics - APBSmem enables this for membrane proteins
• Describes large advances to APBSmem including per-residue energy decmposition, automated system setup, membrane-induced pKa shifts, non-polar energies, and command line access
• Survey of 1,614 membrane proteins of known structure and investigation of ion channel TRPV1
• Curates a large list of residues with electrostatic penalties for membrane embedding, possibly revealing important functional information