International Journal of Quantum Chemistry

Cover image for Vol. 113 Issue 12

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Insight into the structural requirements of benzimidazole derivatives as interleukin-2 inducible t-cell kinase inhibitors by computational explorations

    Jinghui Wang, Feng Li, Yan Li, Yinfeng Yang, Bin Wang, Shuwei Zhang and Ling Yang

    Article first published online: 16 MAY 2013 | DOI: 10.1002/qua.24470

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    The activation of T-lymphocytes is critical for the initiation and regulation of the body's immune response to external pathogens. These cells are distinguished by the presence of a T-cell antigen receptor on the surface. This work uses three-dimensional quantitative structure-activity relationship methods to study a series of benzimidazole derivatives that exhibit activity against interleukin-2 inducible T-cell kinase. The developed models demonstrated good predictive ability and some key structural factors responsible for the activity.

  2. Electronic structure of francium

    Alexander P. Koufos and Dimitrios A. Papaconstantopoulos

    Article first published online: 13 MAY 2013 | DOI: 10.1002/qua.24466

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    Little is known about the properties of the heaviest alkali metal, francium. This article provides the first electronic structure study of francium while completing a systematic study of the other alkalis. Theoretically, the alkalis should become superconductors under pressure. Lithium has been the only one experimentally verified. This study suggests that the increased d-character of the states at the Fermi level is the mechanism for superconductivity under pressure.

  3. Intermolecular interactions in uracil–nitrous acid complexes: structures, binding energy, topological properties, and nuclear magnetic resonance study

    Batoul Makiabadi, Mohammad Zakarianejad, Sotoodeh Bagheri, Hamid Reza Masoodi and Raziyeh Sadaat Aghaie

    Article first published online: 13 MAY 2013 | DOI: 10.1002/qua.24461

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    Hydrogen bonds play important role in the structure and stability of biomolecular complexes by determining the relationship between reactivity of a molecule and its structure. This work analyzes the hydrogen bonding interaction in, and solvent stability of, uracil-nitrous acid complexes. Nitrous acid is an important indoor pollutant and expected to cause oxidative damage to RNA. The results are expected to improve the understanding of hydrogen bonding interactions in such complexes.

  4. Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double-hybrid density functional computations

    Feng Yu

    Article first published online: 9 MAY 2013 | DOI: 10.1002/qua.24460

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    Complexes of formic acid and benzene exhibit a rich variety of noncovalent interactions and are thus reasonable prototypes for understanding such interactions between small organic molecules and aromatic compounds. This article uses a combination of ab initio and density functional theory (DFT)-based methods to find two new parameters related to B2PLYP functional. These are tested against a popular noncovalent complexation energies database. This work is expected to provide new insight into these important interactions.

  5. Clarification of the role of protein in carbonmonoxy myoglobin by investigating electronic states

    Kouji Chiba, Toshiyuki Hirano, Fumitoshi Sato and Masahiro Okamoto

    Article first published online: 30 APR 2013 | DOI: 10.1002/qua.24459

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    The iron-containing protein myoglobin is commonly found in muscular tissue of vertebrate animals and is a reliable marker for presence of tissue injury, including cardiac problems. Despite extensive studies, the effect of the protein on heme is still not sufficiently understood. This work studies the effect of proton tautomerization in distal histidine.

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