Metal molecular fractionation with conjugate caps (Metal-MFCC) approach is developed for efficient linear-scaling quantum calculation of potential energy and atomic forces of metalloprotein. In this approach, the potential energy of a given protein is calculated by a linear combination of potential energies of the neighboring residues, two-body interaction energy between non-neighboring residues that are spatially in close contact and the potential energy of the metal binding group. The calculation of each fragment is embedded in a field of point charges representing the remaining protein environment.
- Xu, M.; Zhu, T.; Zhang, J. Z. H., A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein. Front. Chem. 2018, 6, 189.
- Xu, M.; He, X.; Zhu, T.; Zhang, J. Z. H., A Fragment Quantum Mechanical Method for Metalloproteins. J. Chem. Theory Comput. 2019, 15 (2), 1430-1439.