alexa Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy
Bioinformatics & Systems Biology

Bioinformatics & Systems Biology

Journal of Proteomics & Bioinformatics

Author(s): Da W Zhang, J Z H Zhang

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A study was performed on a scheme to calculate fully quantum mechanical interaction energy which involved a macromolecule like protein. The protein was decomposed into individual amino acid-based fragments, and the fragments were treated with proper molecular caps. It was demonstrated that the molecular fractionation with conjugate caps (MFCC) method could give excellent ab initio interaction energies as compared to the exact treatment in which the whole peptides were included in the calculation.

This article was published in J Chem Phys and referenced in Journal of Proteomics & Bioinformatics

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