✍ Scribed by Dmitri G. Fedorov; Kazuo Kitaura
No coin nor oath required. For personal study only.
The energy decomposition analysis (EDA) by Kitaura and Morokuma was redeveloped in the framework of the fragment molecular orbital method (FMO). The proposed pair interaction energy decomposition analysis (PIEDA) can treat large molecular clusters and the systems in which fragments are connected by covalent bonds, such as proteins. The interaction energy in PIEDA is divided into the same contributions as in EDA: the electrostatic, exchange‐repulsion, and charge transfer energies, to which the correlation (dispersion) term was added. The careful comparison to the ab initio EDA interaction energies for water clusters with 2–16 molecules revealed that PIEDA has the error of at most 1.2 kcal/mol (or about 1%). The analysis was applied to (H~2~O)~1024~, the α helix, β turn, and β strand of polyalanine (ALA)~10~, as well as to the synthetic protein (PDB code 1L2Y) with 20 residues. The comparative aspects of the polypeptide isomer stability are discussed in detail. © 2006 Wiley Periodicals, Inc.J Comput Chem 2007
📜 SIMILAR VOLUMES
## Abstract We propose a new analysis technique for characterizing molecular interactions that combines an energy decomposition scheme, such as the Kitaura–Morokuma decomposition method, with energy density analysis, which partitions the total energy of the system into atomic contributions. The com
## Abstract Block‐localized wave function (BLW) method, which is a variant of the __ab initio__ valence bond (VB) theory, was employed to explore the nature of resonance‐assisted hydrogen bonds (RAHBs) and to investigate the mechanism of synergistic interplay between π delocalization and hydrogen‐b