The DOI matches its Crossref record; 21 of the 21 references it cites were found in a registry or an index.
Pair interaction energy decomposition analysis
Abstract
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
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Cites
General atomic and molecular electronic structure system
Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., et al. (1993) · Journal of Computational Chemistry · doi:10.1002/jcc.540141112 · Cited by 20,204
The influence of polarization functions on molecular orbital hydrogenation energies
Hariharan, P. C., & Pople, J. A. (1973) · Theoretica Chimica Acta · doi:10.1007/bf00533485 · Cited by 15,816
Encyclopedia of Computational Chemistry
Horn, A., & Lanig, H. (1999) · Journal of Molecular Modeling · doi:10.1007/s0089490050141 · Cited by 2,511
A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation
Kitaura, K., & Morokuma, K. (1976) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100211 · Cited by 2,151
Self-citationMorokuma, K. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1676210 · Cited by 1,900
Fragment molecular orbital method: an approximate computational method for large molecules
Kitaura, K., Ikeo, E., Asada, T., Nakano, T., & Uebayasi, M. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00874-x · Cited by 1,395
Self-citationDesigning a 20-residue protein
Neidigh, J. W., Fesinmeyer, R. M., & Andersen, N. H. (2002) · Nature Structural Biology · doi:10.1038/nsb798 · Cited by 793
The origin of hydrogen bonding. An energy decomposition study
Umeyama, H., & Morokuma, K. (1977) · Journal of the American Chemical Society · doi:10.1021/ja00447a007 · Cited by 639
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Cited by
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
Fedorov, D. G., & Kitaura, K. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp0716740 · Cited by 567
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Metadata
- Authors
- Fedorov, D. G., & Kitaura, K.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2006-11-15
- Volume
- 28
- Issue
- 1
- Pages
- 222-237
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2131197116
- Cited by
- 470
- References
- 21
- FWCI
- 6.44
- Type
- journal article
- Language
- en
- Open access
- closed
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