Journal of Computational Chemistry

Cover image for Vol. 35 Issue 27

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.601

ISI Journal Citation Reports © Ranking: 2013: 36/148 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Recently Published Articles

  1. Distinguishing between keto–enol and acid–base forms of firefly oxyluciferin through calculation of excited-state equilibrium constants

    Olle Falklöf and Bo Durbeej

    Article first published online: 16 SEP 2014 | DOI: 10.1002/jcc.23735

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    Aqueous keto–enol and acid–base excited-state equilibrium constants between six neutral, monoanionic, and dianionic forms of oxyluciferin—the cofactor responsible for the bioluminescence of firefly luciferase—are for the first time calculated from free energies of a Born–Haber cycle, rather than using the Förster equation. Thereby, it is found that the phenolate-keto-OxyLH monoanion is the preferred excited-state form of oxyluciferin in aqueous solution, attributing a potential key role to this species in the bioluminescence of fireflies.

  2. Using chiral molecules as an approach to address low-druggability recognition sites

    Xavier Lucas and Stefan Günther

    Article first published online: 16 SEP 2014 | DOI: 10.1002/jcc.23726

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    Using chiral molecules as an approach to address low-druggability recognition sites The reported theoretical study on the DrugBank database shows that the content of chiral atoms or structural complexity correlates well with relevant physicochemical properties of drugs and their target's recognition site, including its hydrophobic character and druggability. The reported results set the basis for a better understanding of protein–drug recognition and for the inclusion of target information in the filtering of large ligand libraries for drug discovery.

  3. Efficiency of perturbation-selection and its orbital dependence in the SAC-CI calculations for valence excitations of medium-size molecules

    Ryoichi Fukuda and Masahiro Ehara

    Article first published online: 15 SEP 2014 | DOI: 10.1002/jcc.23729

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    The efficiency and accuracy of the perturbation-selection for the SAC-CI calculations are investigated for excited states of 21 medium-size molecules. Benchmark SAC-CI calculations with up to 110 million operators are performed. The efficiency of the selection using the canonical and localized MO (LMO) is also examined. Except for highly symmetric molecules, using LMOs improves the efficiency and accuracy. The perturbation-selection with LMOs is a promising method for excited states in larger molecules.

  4. The solvent effect on two competing reaction mechanisms involving hypervalent iodine reagents (λ3-iodanes): Facing the limit of the stationary quantum chemical approach

    Oliver Sala, Hans Peter Lüthi and Antonio Togni

    Article first published online: 15 SEP 2014 | DOI: 10.1002/jcc.23727

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    Hypervalent iodine compounds, in particular λ3-iodanes, have gained considerable attention in synthesis. However, little is known about the mechanistic details. Exploring the reaction mechanism of an iodane reagent with a nucleophile (acetonitrile), we show that the same products may be obtained via two different reaction mechanisms. These show a very distinct response to the effect of the solvent; the correct prediction of the mechanism will call for an explicit treatment of the solvent.

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    A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model

    Junya Yamagishi, Noriaki Okimoto, Gentaro Morimoto and Makoto Taiji

    Article first published online: 15 SEP 2014 | DOI: 10.1002/jcc.23728

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    A collection of atomic radii, which determines the distribution of dielectric constants around the solute, is an important parameter for the Poisson–Boltzmann implicit solvent. For accurate estimation of the salvation free energy of proteins, a new parameter was developed based on results from explicit solvent simulations. New radii showed good agreement with the explicit solvent simulations for large peptides at the level of the small molecular fragment.

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