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Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method

2007; American Chemical Society; Volume: 111; Issue: 30 Linguagem: Inglês

10.1021/jp0716740

1520-5215

Dmitri G. Fedorov, Kazuo Kitaura,

Mass Spectrometry Techniques and Applications

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.