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Welcome to MCCE project page
MCCE (Multi-Conformation Continuum Electrostatics) is a 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.
On this page, developers and users will find the latest source code, documentation, and project progress related to MCCE and MCCE calculated protein pKa database.
What can MCCE do?
MCCE can calculate residue pka, cofactor Em and protein PI in protein-solvent systems, and more:
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
Make side chain rotomer packing predictions as a function of pH
Project at a Glance:
MCCE is a program developed at Marilyn Gunner's lab in City College of New York. It is a continuing effort to improve the code and provide documentation on the use of the code. Current development focuses are on the following 4 aspects:
Integrating the new version of DelPhi into MCCE 3.5
Expanding our cofactor and ligand topology database
Completing MCCE documentation, including instructions on how to write your own topology files for a cofactor
Developing protein pKa database to include all known structures listed in the PDB