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.:: MCCE ::. |
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.:: Database ::. |
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.:: About Us ::. |
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.:: Login ::. |
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.:: About MCCE ::. |
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What is MCCE?
MCCE can calculate residue
pka, cofactor Em and protein PI in protein-solvent
systems. It is actually much more than that.
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.
MCCE can be used to study:
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Protein structural responses
to changes in charge;
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Changes in charge state
of ionizable residues due to structural
changes in the protein;
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The structural and ionization
changes caused by changes in solution pH
or Eh;
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Find the location and
stoichiometry of proton transfers coupled
to electron transfer;
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Make side chain rotomer
packingpredictions as a function of pH.
Latest News:
- February, 2008, support open to users via discussion forum.
- August 4, 2006. The latest MCCE2.2 with some bug fixes is uploaded;
- December 1, 2005: A Linux patch is available for downloads earlier than February, 2005.
This patch fixes the boundary condition, and you only need it if you don't see "Step 3 dielectric boundary condition is corrected" in the program output. To apply the patch, just replace your mcce executable with the this program. Mac version is up to date.
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February 17, 2005: A
pKa benchmark was performed by matching
the MCCE calculated pKas 179 unique residues
in 44 structuctures of 14 proteins to the
experimental pKas. The overall RMSD between
the calculated and the measured is 0.77.
The RMSD of buried half residues is 0.91
and the exposed half is 0.56. The prediction
accuracy is 98% at error tolerance 2.0 pH
units and 84% at error tolerance 1 pH unit.
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This has corrections
not found in the current release. If you
registered by sending email to jmao@sci.ccny.cuny.edu
or with the registration form we we send
you the new release shortly.
The pKa benchmark of calculated pKas
(at dielectric constant 8) against measured
pKas . The dashed lines represent 1 pH unit
error tolerance.
- September 15, 2004: MCCE2.0 Linux version
is released.
- NSFsupport for MCCE is gratefully acknowledged.
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