Journal of Computational Chemistry

Cover image for Vol. 36 Issue 11

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. From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg–Coxeter fullerenes up to C980

    Lukas N. Wirz, Ralf Tonner, Andreas Hermann, Rebecca Sure and Peter Schwerdtfeger

    Article first published online: 26 MAR 2015 | DOI: 10.1002/jcc.23894

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    A general force field is introduced which works for all fullerene isomers. It leads to structures and zero-point vibrational energy contributions in very good agreement to more expensive quantum theoretical calculations. The graphene limit is well represented by the growth of Goldberg-Coxeter transforms of C20.

  2. Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6,13-dichloropentacene

    Xu Zhang, Xiaodi Yang, Hua Geng, Guangjun Nan, Xingwen Sun, Jinyang Xi and Xin Xu

    Article first published online: 24 MAR 2015 | DOI: 10.1002/jcc.23870

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    The hole and electron transport properties are theoretically studied for pentacene, pentathienoacene and 6,13-dichloropentacene. A detailed comparative calculation is carried out to gain insights in the theoretical design of organic transport materials.

  3. Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study

    Claudia Loerbroks, Andreas Heimermann and Walter Thiel

    Article first published online: 21 MAR 2015 | DOI: 10.1002/jcc.23898

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    Acid hydrolysis of cellulose yields glucose. This process is investigated computationally in water using two cellulose models (cellobiose and a 40-unit glucose chain) and explicit solvation. Hydrogen bonding is found to have a large impact on the reaction mechanism and on the barriers to hydrolysis. The results are compared to those from to a previous study with implicit solvation.

  4. Protein alignment: Exact versus approximate. An illustration

    Milan Randić and Tomaž Pisanski

    Article first published online: 19 MAR 2015 | DOI: 10.1002/jcc.23892

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    From the list of sequential labels for each adjacent pair of amino acid of two proteins one finds for all pairs of amino acids locations at which they have the same difference in labels. By ordering pairs having the same difference one finds segments at which two proteins have the same amino acids fragments. This information allows construction of the exact alignment of two proteins.

  5. An anisotropic coarse-grained model based on Gay–Berne and electric multipole potentials and its application to simulate a DMPC bilayer in an implicit solvent model

    Hujun Shen, Yan Li, Peijun Xu, Xiaofang Li, Huiying Chu, Dinglin Zhang and Guohui Li

    Article first published online: 18 MAR 2015 | DOI: 10.1002/jcc.23895

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    The promising performance of an anisotropic coarse-grained model (so-called GBEMP) has been demonstrated in modeling a DMPC lipid bilayer. A 72-DMPC bilayer system was used for testing the performance of the GBEMP model, and it has shown a few important structural properties. In addition, the atomistic and experimental results for electron density profiles and order parameters can be reproduced reasonably well by this GBEMP model.