title: Electronic structure of trypsin inhibitor from squash seeds in aqueous solution.
abstract: The electronic structure of the trypsin inhibitor from seeds of the squash Cucurbita maxima (CMTI-I) in aqueous solution is obtained by ab initio, all-electron, full-potential calculations using the self-consistent cluster-embedding (SCCE) method. The reactive site of the inhibitor is explained theoretically, which is in agreement with the experimental results. It is shown that the coordinates of oxygen atoms in the inhibitor, determined by nuclear magnetic resonance and combination of distance geometry and dynamical simulated annealing, are systematically less accurate than that of other kinds of heavy atoms.
authors.affiliation: Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, China. zhenghp@mail.tongji.edu
authors.forename: H
authors.initials: H
authors.lastname: Zheng
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D004583:Electrons; D019906:Nuclear Magnetic Resonance, Biomolecular; D010940:Plant Proteins / Q000737:chemistry*; D010944:Plants / Q000737:chemistry*; D017434:Protein Structure, Tertiary; D011789:Quantum Theory; D012639:Seeds / Q000737:chemistry; D012996:Solutions; D014361:Trypsin Inhibitors; D000516:alpha-Amylases / Q000037:antagonists & inhibitors
chemical_list: D010940:Plant Proteins; D012996:Solutions; D014361:Trypsin Inhibitors; D000516:alpha-Amylases