Journal of Computational Chemistry

Cover image for Vol. 36 Issue 23

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

Impact Factor: 3.589

ISI Journal Citation Reports © Ranking: 2014: 36/157 (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. You have full text access to this OnlineOpen article
    Realistic sampling of amino acid geometries for a multipolar polarizable force field

    Timothy J. Hughes, Salvatore Cardamone and Paul L. A. Popelier

    Article first published online: 3 AUG 2015 | DOI: 10.1002/jcc.24006

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    The Quantum Chemical Topological Force Field uses the machine learning method kriging to map atomic multipole moments to the coordinates of all atoms. Kriging must operate on relevant and realistic training sets. Conformational space by seeds from the Protein Data Bank and distorted by nonstationary point normal modes is discussed. More than 60% of external test geometries have their electrostatic energy predicted within 4 kJ mol−1 by all kriging models.

  2. Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds

    Manuel Hitzenberger and Thomas S. Hofer

    Article first published online: 3 AUG 2015 | DOI: 10.1002/jcc.24032

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    By identifying and applying the ideal parameter set for the representation of the Cα[BOND]Cβ bond of amino acids via a QM/MM link atom approach, the behavior of a fully QM-derived description can be mimicked exactly. Furthermore, the applicability of global parameters for different amino acids and the influence of protonation states, QM-methods and the chemical environment is discussed in detail.

  3. A topological assessment of the electronic structure of mesoionic compounds

    Italo Curvelo Anjos and Gerd Bruno Rocha

    Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24027

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    Mesoionic compounds have been described as heterocyclic molecules with delocalized π-bonds and strong charge separation. Classical representations of these compounds place the positive and negative charges at well-defined regions. Topological calculations, however, show that neither the charge nor the π-delocalization are restricted to these specific regions. They both depend on the nature of the ring atoms and the substituent groups attached to them.

  4. An enhanced monte–carlo outlier detection method

    Liangxiao Zhang, Peiwu Li, Jin Mao, Fei Ma, Xiaoxia Ding and Qi Zhang

    Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24026

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    Based on Monte–Carlo outlier detection, an enhanced Monte–Carlo outlier detection method by establishing cross-prediction models using determinate normal samples and analyzing the distribution of prediction errors individually for dubious samples.

  5. Electron density analysis of large (molecular and periodic) systems: A parallel implementation

    Silvia Casassa, Alessandro Erba, Jacopo Baima and Roberto Orlando

    Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24033

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    A parallel implementation is presented of a series of algorithms for the analysis of the wave-function of large molecular and periodic systems. The speedup of the calculation as a function of the number of processors used is documented also for Bader's topological analysis of the electron charge density in the case of the crambin crystallized protein.