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Multi-Conformation Continuum Electrostatics

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Suggested by: Gary Fromert

Description

MCCE (Multi-Conformation Continuum Electrostatics) is a web-based biophysics simulation program combining continuum electrostatics and molecular mechanics. In this program, the protein side chain motions are simulated explicitly while the dielectric effect of solvent and bulk protein material is modeled by continuum electrostatics. MCCE can calculate residue pka, cofactor Em and protein PI in protein-solvent systems. MCCE can be used to study: Protein structural responses to changes in charge; Changes in charge state of ionizable residues due to structural changes in the protein; The structural and ionization changes caused by changes in solution pH or Eh; Find the location and stoichiometry of proton transfers coupled to electron transfer; and Make side chain rotomer packing predictions as a function of pH.

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