The DOI matches its Crossref record; 68 of the 68 references it cites were found in a registry or an index.
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
Abstract
Following the brief review of the modern fragment-based methods and other approaches to perform quantum-mechanical calculations of large systems, the theoretical development of the fragment molecular orbital method (FMO) is covered in detail, with the emphasis on the physical properties, which can be computed with FMO. The FMO-based polarizable continuum model (PCM) for treating the solvent effects in large systems and the pair interaction energy decomposition analysis (PIEDA) are described in some detail, and a range of applications of FMO to biological studies is introduced. The factors determining the relative stability of polypeptide conformers (alpha-helix, beta-turn, and extended form) are elucidated using FMO/PCM and PIEDA, and the interactions in the Trp-cage miniprotein construct (PDB: 1L2Y) are analyzed using PIEDA.
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Cites
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Computational electrochemistry: prediction of liquid-phase reduction potentials
Marenich, A. V., Ho, J., Coote, M. L., Cramer, C. J., & Truhlar, D. G. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp01572j · Cited by 508
Exploring chemistry with the fragment molecular orbital method
Fedorov, D. G., Nagata, T., & Kitaura, K. (2012) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp23784a · Cited by 375
Self-citationPotential of quantum computing for drug discovery
Cao, Y., Romero, J., & Aspuru-Guzik, A. (2018) · IBM Journal of Research and Development · doi:10.1147/jrd.2018.2888987 · Cited by 357
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
Cremer, D. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.58 · Cited by 274
Molnar, L. F., He, X., Wang, B., & Merz, K. M. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3173809 · Cited by 123
Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
Ishimoto, T., Tachikawa, M., & Nagashima, U. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.22069 · Cited by 110
Metadata
- Authors
- Fedorov, D. G., & Kitaura, K.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-05-19
- Volume
- 111
- Issue
- 30
- Pages
- 6904-6914
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1995970359
- Cited by
- 567
- References
- 68
- FWCI
- 20.57
- Type
- journal article
- Language
- en
- Open access
- closed
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