Modeling the folding and hydrogen production of Clostridium acetobutylicum and Clostridium saccharobutylium mutants using electrostatic potential surfaces and molecular dynamics.

Abstract excerpt

Electrostatic potential surfaces (EPS) were used with molecular dynamics to model the folding mechanisms and kinetics of hydrogenase mutants from wild types Clostridium acetobutylicum and Clostridium saccharobutylium. The purpose of the EPS approach was to incorporate long range electrostatic forces between widely separated regions of the mutants which contain 575 amino acids. Also, it was demonstrated that the...

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