Journal of Computational Chemistry

Cover image for Vol. 38 Issue 15

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

Impact Factor: 3.648

ISI Journal Citation Reports © Ranking: 2015: 41/163 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

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

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  1. Effects from metal ion in tumor endothelial marker 8 and anthrax protective antigen: BioLayer Interferometry experiment and molecular dynamics simulation study (pages 1183–1190)

    Zhe Jia, Christine Ackroyd, Tingting Han, Vibhor Agrawal, Yinling Liu, Kenneth Christensen and Brian Dominy

    Version of Record online: 24 APR 2017 | DOI: 10.1002/jcc.24768

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    Tumor endothelial marker 8 (TEM8) is reported to bind to a potential anticancer target, protective antigen (PA), through an integral metal ion. Consistent with BioLayer Interferometry experiments, computer simulations indicate the metal ion contributes significantly to the binding affinity. TEM8-PA binding is more favorable in the presence of a smaller ion like Mg2+, rather than a larger ion like Ca2+. Moreover, the conformation change, which links to the change in activity of integrins, was not found in TEM8. In the presence of Mg2+, TEM8 remains in a conformation analogous to an integrin open (high-affinity) conformation.

  2. Theoretical evidence for bond stretch isomerism in Grubbs olefin metathesis

    Premaja R. Remya and Cherumuttathu H. Suresh

    Version of Record online: 24 APR 2017 | DOI: 10.1002/jcc.24814

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    Ruthenacycles of Grubbs olefin metathesis exhibit bond stretch isomerism—the metathesis active agostic complex changes to an inactive one via a transition state and bulky ligands promote metathesis by retarding this isomerization.

  3. The role of the long-range exchange corrections in the description of electron delocalization in aromatic species

    Dariusz W. Szczepanik, Miquel Solà, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch, Tadeusz M. Krygowski and Halina Szatylowicz

    Version of Record online: 24 APR 2017 | DOI: 10.1002/jcc.24805

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    In this article, we demonstrate that the uncorrected description of electron density delocalization approximated at the density functional theory level may lead to incompatibilities between different cyclic delocalization measures. It is illustrated that in acenes using the long-range exchange corrected density functionals dramatically improves the performance of aromaticity indices from different criteria, which after including the long-range exchange corrections consistently predict decreasing aromaticity going from central ring to the outermost ones.

  4. An open-source framework for analyzing N-electron dynamics. I. Multideterminantal wave functions

    Vincent Pohl, Gunter Hermann and Jean Christophe Tremblay

    Version of Record online: 24 APR 2017 | DOI: 10.1002/jcc.24792

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    Unraveling correlated electron dynamics: We introduce an open-source Python framework to post-process determinant-based configuration-interaction data from standard quantum chemistry packages. The procedure builds a library of transition moments of selected one-electron operators. The library can be used to visualize and analyze the time-evolution of a molecular system, represented as a time-dependent linear combination of multideterminantal wave functions.

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