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:
  1. Integrating the new version of DelPhi into MCCE 3.5
  2. Expanding our cofactor and ligand topology database
  3. Completing MCCE documentation, including instructions on how to write your own topology files for a cofactor
  4. Developing protein pKa database to include all known structures listed in the PDB

Notification Center

  • Gunner Lab MCCE github You can find MCCE source code and updates through github on https://github.com/GunnerLab 
    Posted Jul 22, 2016, 11:55 AM by Salah Salah
  • MCCE discussion board is created MCCE discussion board is integrated in wiki so group members can ask questions, exchange ideas, and make announcements.You can access it from navigation panel on the left of wiki ...
    Posted Apr 22, 2014, 10:58 AM by Junjun Mao
  • Porting to new wiki completed All the contents have been ported, with some minor editing, to the new wiki on this site. There are a few things I left out:dead links or links to ...
    Posted Apr 8, 2014, 1:23 PM by Junjun Mao
  • How to subscribe to MCCE wiki? I hope this wiki will help the group to keep up with the latest news, events, and program development. So feel free to blog in the "Notification Center" section. If ...
    Posted Apr 1, 2014, 6:30 PM by Junjun Mao
  • "Project Documents" is our file cabinet If you want to deposit parameter files, upload them under Project Documents -> Parameter files.It is a file cabinet that you can upload, download, and move files. The direct link ...
    Posted Mar 31, 2014, 5:02 PM by Junjun Mao
Showing posts 1 - 5 of 6. View more »

Active tasks

TitleAssigned ToDue Date% Complete
Add functionality to load_pdb Junjun/Elizabeth  0% 
MCCE pKa calculation on 38,000 unique PDB chains Junjun Mao  0% 
Move data out of 00_alwaysneeded.tpl to individual files   0% 
Showing 3 items from page Active tasks sorted by Due Date. View more »