Journal of Computational Chemistry

Cover image for Vol. 37 Issue 7

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
    Model parameters for simulation of physiological lipids

    Ronald D. Hills Jr. and Nicholas McGlinchey

    Article first published online: 11 FEB 2016 | DOI: 10.1002/jcc.24324

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    A new model is constructed for general simulations of transmembrane proteins in the presence of physiological membrane environments. Multiple-component bilayers are tested for lipid mixtures commonly found in eukaryotic and prokaryotic membranes. The measured area per lipid and lipid–lipid association are consistent with available experimental data and provide insight into the balance of forces acting on membranes.

  2. Interplay between aromaticity and strain in double group transfer reactions to 1,2-benzyne

    Israel Fernández and Fernando P. Cossío

    Article first published online: 11 FEB 2016 | DOI: 10.1002/jcc.24317

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    Two types of aromaticity, namely in-plane and π-aromaticity, are present in the transition states of the Double Group Transfer reactions involving 1,2-benzyne and alkanes. The origins of the low reaction barriers of these processes as well as the influence of the aromaticity are analysed in detail.

  3. Trimeric cluster of lithium amidoborane—the smallest unit for the modeling of hydrogen release mechanism

    Anna V. Pomogaeva, Keiji Morokuma and Alexey Y. Timoshkin

    Article first published online: 8 FEB 2016 | DOI: 10.1002/jcc.24316

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    Cluster of three lithium amidoborane molecules is found to be necessary and sufficient for qualitatively adequate description of thermochemical processes leading to elimination of H2. A detailed investigation of the reaction pathway is presented. Two main steps are found to be similar in energy–association and dehydrogenation. The dominant feature of the pathway prior the dehydrogenation is an activation of H atom of BH3 group by three Li atoms with formation of unique Li3H moiety.

  4. Additive CHARMM force field for naturally occurring modified ribonucleotides

    You Xu, Kenno Vanommeslaeghe, Alexey Aleksandrov, Alexander D. MacKerell Jr. and Lennart Nilsson

    Article first published online: 3 FEB 2016 | DOI: 10.1002/jcc.24307

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    All naturally occurring modified ribonucleotides were systematically parametrized in this additive CHARMM force field. This will allow for computational investigation of how specific modifications influence RNA structures, providing insight on structural stability and binding affinity of RNA complexes, such as transfer RNA participating in decoding interactions on the ribosome.