MCCE is a biophysics simulation program developed at Gunner Lab at City College of New York.
MCCE combines continuum electrostatics and molecular mechanics. It simulates protein side chain motions explicitly while modeling the dielectric effect of solvent and bulk protein material using continuum electrostatics.
MCCE can calculate:
- Residue pKa, cofactor Em, and protein pI in protein-solvent systems
- Protein structural responses to changes in charge
- Residue ionization changes in response to protein structural changes
- Location and stoichiometry of proton transfers coupled to electron transfer
MCCE4-Core project is a streamlined version of the MCCE4 project available at GunnerLab/MCCE4 (private repository). The goal is to enhance code simplicity and compatibility by implementing only the core functions and essential tools, while retaining all the original algorithms.
Work in progress.
Work in progress.
Please refer to dedicated documentation pages under the docs directory.
There will be an even simpler version of MCCE based on fast force field and Machine Learning models.