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Chemistry - Theoretical and Computational Chemistry | Journal of Molecular Modeling – incl. option to publish open access

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Journal of Molecular Modeling

Journal of Molecular Modeling

Computational Chemistry - Life Science - Advanced Materials - New Methods

Editor-in-Chief: Timothy Clark

ISSN: 1610-2940 (print version)
ISSN: 0948-5023 (electronic version)

Journal no. 894

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  • Covers all aspects of molecular modeling and its application
  • Focuses on "hardcore" modeling, publishing high-quality research and reports
  • Topics include life science modeling; materials modeling; new methods; and computational chemistry

The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.

Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.

Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.

Cover : The cover design is based on graphics designed and computed by Prof. J. Brickmann, Molcad GmbH, Darmstadt, Germany.

Related subjects » Characterization & Evaluation of Materials - Human Genetics - Systems Biology and Bioinformatics - Theoretical and Computational Chemistry

Impact Factor: 1.335 (2018) * 

Journal Citation Reports®

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For authors and editors

  • Journal Citation Reports®
    2018 Impact Factor
  • 1.335
  • Aims and Scope

    Aims and Scope


    The Journal of Molecular Modeling publishes all quality science that passes peer review and falls within the scope of the journal. Because of the number of manuscripts submitted to the journal and the high rejection rate, the following guidelines are provided to help assess your own work:

    Life Science Modeling

    • Computer-aided molecular design, rational drug design, de novo ligand design, receptor modeling and docking, QSAR, QSPR and ADME modeling.

    o   Manuscripts that report fundamentally new methodology or provide experimental confirmation of the results are welcome, as are those that report new techniques and their validation. Those that use only commercially available techniques are discouraged.

    o   For docking studies, at least 3 different conformations of the target (from multiple crystal structures or generated using an MD simulation of at least 10ns) must be used to generate consensus poses. Docked poses must again be confirmed using MD simulations of at least 5-10 ns if there is no experimental validation.

    • Homology modeling

    o   Homology models are welcome if they are validated by adequate MD simulations.

    • Simulation of proteins, DNA, carbohydrates and other biopolymers

    o   Manuscripts that provide mechanistic insights or offer novel interpretation of the experimental data are welcome. Molecular-dynamics simulations must be run for at least 20ns and in triplicate (or correspondingly longer single simulations) and sampling convergence demonstrated.

    • Modeling biological reaction mechanisms

    o   Models of biological reaction mechanisms that treat both the Hamiltonian and the conformational sampling adequately are welcome.

    • Combined experimental/computational studies in which calculations play a major role

    o   Manuscripts that place the main emphasis on the calculations and use them to provide information not available from experiment are welcome.


    Materials Modeling

    • Classical or quantum mechanical modeling of materials, their mechanical and physical properties.

    o   Studies of proposed new compounds that clearly demonstrate and document that there is a rational basis for investigating them are welcome. Standard applications on hypothetical systems of no practical relevance will not be considered.

    • Modeling zeolites, layered minerals etc.
    • Modeling catalytic reaction mechanisms and computational catalysis optimization
    • 3D polymer modeling
    • Nanomaterials, fullerenes and nanotubes

    o   State of the art work on nanomaterials that goes beyond applications of standard methodology is welcome.

    New Methods

    • New classical or quantum mechanical techniques and parameter sets, including ab initio DFT and semiempirical MO-methods, basis sets etc.
    • New hybrid QM/MM techniques
    • New visualization techniques for 3D molecular modeling
    • New methods for modeling biopolymers
    • New software and new versions of existing software
    • New techniques for simulating environments or solvent

    Computational Chemistry

    • Classical and quantum mechanical modeling of chemical structures and reactions

    o   Studies of interest to the modeling community that report significant new results of high chemical interest are welcome. Standard studies that reproduce experimental data will not be considered.

    • Molecular recognition and sensors (taking conformational sampling into account)
    • Conceptual and Computational Developments on Chemical Structure and Reactions

    Please do not hesitate to contact the editorial office if you are in doubt as to whether your work falls within the scope of the Journal.

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  • Copyright Information

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    Submission of a manuscript implies: that the work described has not been published before (except in form of an abstract or as part of a published lecture, review or thesis); that it is not under consideration for publication elsewhere; that its publication has been approved by all co-authors, if any, as well as – tacitly or explicitly – by the responsible authorities at the institution where the work was carried out.

    Author warrants (i) that he/she is the sole owner or has been authorized by any additional copyright owner to assign the right, (ii) that the article does not infringe any third party rights and no license from or payments to a third party is required to publish the article and (iii) that the article has not been previously published or licensed. The author signs for and accepts responsibility for releasing this material on behalf of any and all co-authors. Transfer of copyright to Springer (respective to owner if other than Springer) becomes effective if and when a Copyright Transfer Statement is signed or transferred electronically by the corresponding author. After submission of the Copyright Transfer Statement signed by the corresponding author, changes of authorship or in the order of the authors listed will not be accepted by Springer.

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