Journal Article10.1016/S0009-2614(01)01416-6
Fragment molecular orbital method: use of approximate electrostatic potential
Tatsuya Nakano,Tsuguchika Kaminuma,Toshiyuki Sato,Kaori Fukuzawa,Yutaka Akiyama,Masami Uebayasi,Kazuo Kitaura +6 more
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TL;DR: The fragment molecular orbital (FMO) method as discussed by the authors has been proposed to reproduce ab initio total energies and geometries of molecules in good accuracy, but the most time consuming part in the method, the calculations of environmental electrostatic potentials, were speeded up by employing the Mulliken approximation for two-electron integrals and a fractional point charge approximation.
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About: This article is published in Chemical Physics Letters. The article was published on 17 Jan 2002. The article focuses on the topics: Fragment molecular orbital & Ab initio.
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TL;DR: In this article, the authors review the many rules and indices used for predicting ferromagnetic magnetism that are proposed in the frameworks of molecular orbital methods and valence-bond theory.
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Application of the Fragment Molecular Orbital Method to Organic Charge Transport Materials in Xerography: A Feasibility Study and a Charge Mobility Analysis
Ikuro Fujino,Dmitri G. Fedorov,Kazuo Kitaura +2 more
- 01 Jan 2021
TL;DR: In this article, the authors calculated the charge transport rate constant using the Marcus theory for a pair of fragments in two different ways: neglecting and accounting for the effect of the environment.
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First-Principles Calculations for DNA and Related Systems
TL;DR: The mechanism of transcriptional regulation in which the molecular recognition dominates is analyzed, using computational tools such as the fragment molecular orbital method, the (ab initio and classical) molecular dynamics method and the charge equilibration method.
2
Residue interactions affecting the deprotonation of internal guanine moieties in oligodeoxyribonucleotides, calculated by FMO methods
TL;DR: In this article , the effect of vicinal molecular groups on the intrinsic acidity of a central guanine residue in short single-stranded DNA models and the potentials exerted by the backbone and the nucleobases on the leaving proton were determined by the fragment molecular orbital (FMO) method, in terms of quantum descriptors (QDs) and pair interaction interfragment decomposition analysis (PIEDA).
References
Fragment molecular orbital method: an approximate computational method for large molecules
TL;DR: In this paper, an approximate molecular orbital (MO) method was proposed to calculate the total energy of a molecule by assigning the electrons of the molecules to fragments and calculating the MOs of fragments and fragment pairs.
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Fragment molecular orbital method: application to polypeptides
Tatsuya Nakano,Tsuguchika Kaminuma,Toshiyuki Sato,Yutaka Akiyama,Masami Uebayasi,Kazuo Kitaura +5 more
TL;DR: In this article, the fragment molecular orbital method (FMO) was applied to the model peptides of (Gly)n and (Ala)n (n=5-20), [Met5]enkephalin (YGGFM), and the synthetic designed peptide ALPHA-1 (acetyl-ELLKKLLEELKG) and the calculated total energies compare well with those from the conventional ab initio MO method.
358
Fragment molecular orbital method: analytical energy gradients
TL;DR: In this article, the fragment molecular orbital (FMO) method with the analytical energy gradient at the HF level of theory has been incorporated into the G aussian 94 (G94) package.
210
Centrosymmetric bilayers in the 0.75 A resolution structure of a designed alpha-helical peptide, D,L-Alpha-1.
TL;DR: The 0.75 Å crystal structure of a racemic mixture of the 12‐residue designed peptide “Alpha‐1” (Acetyl‐ELLKKLLEELKG) is reported, the L‐enantiomer of which is described in the accompanying paper.
Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin.
Christian Jelsch,Martha M. Teeter,Victor S. Lamzin,Virginie Pichon-Pesme,Robert H. Blessing,Claude Lecomte +5 more
TL;DR: The charge density distribution of a protein has been refined experimentally and the resulting electron density maps of redistributed valence electrons compare quantitatively well with a high-level quantum mechanical calculation performed on a monopeptide.