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Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation
2012
Physical Chemistry, Chemical Physics - PCCP
Fragment density functional theory (DFT) calculation of NMR chemical shifts for several proteins (Trp-cage, Pin1 WW domain, the third IgG-binding domain of Protein G (GB3) and human ubiquitin) has been carried out. The present study is based on a recently developed automatic fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) approach but the solvent effects are included by using the PB (Poisson-Boltzmann) model. Our calculated chemical shifts of 1 H and 13 C for these four proteins
doi:10.1039/c2cp23746f
pmid:22314755
fatcat:apj4v5otqba4le4oxu6gflxrl4