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The MFCC method provides an extremely useful tool to quantitatively analyze and design new protein inhibitors.
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Summary We developed a new method to carry out full ab initio computation for protein-ligand interaction energy. The MFCC (molecular fractionation with conjugate caps) method treats the entire protein-ligand system by quantum mechanics in a consistent fashion. The MFCC method enables us to obtain accurate protein-ligand interaction energies at desired levels of quantum chemistry theory. In particular, the MFCC calculation gives a quantum mechanical map that identifies all the important interactions and the associated chemical groups in a quantitative fashion for protein-ligand binding. The full MFCC computation can be parallelized to achieve maximum efficiency by performing calculations on multiple computers.