title: Energy decomposition analysis in solution based on the fragment molecular orbital method.
abstract: We develop the pair interaction energy decomposition analysis (PIEDA) in solution by combining the fragment molecular orbital (FMO) method with the polarizable continuum model (PCM). The solvent screening of the electrostatic interaction and the desolvation penalty in complex formation are described by this approach from ab initio calculations of fragments and their pairs. The applications to the complex of solvated sodium and chlorine ions, as well as to lysine and aspartic acid, show how the analysis helps reveal the physical picture. The PIEDA/PCM method is also applied to a small protein chignolin (PDB: 1UAO), and the solvent screening of the pair interactions is discussed.
authors.affiliation: NRI, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba, 305-8568, Japan. d.g.fedorov@aist.go.jp
authors.forename: Dmitri G
authors.initials: DG
authors.lastname: Fedorov
authors.forename: Kazuo
authors.initials: K
authors.lastname: Kitaura
mesh_terms: D001224:Aspartic Acid / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry*; D008239:Lysine / Q000737:chemistry*; D008958:Models, Molecular; D009842:Oligopeptides / Q000737:chemistry*; D011487:Protein Conformation; D011789:Quantum Theory; D012964:Sodium / Q000737:chemistry*; D012996:Solutions; D012997:Solvents; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D002712:Chlorides; D009842:Oligopeptides; D012996:Solutions; D012997:Solvents; C506175:chignolin; D001224:Aspartic Acid; D012964:Sodium; D008239:Lysine