期刊名称：JOURNAL OF MOLECULAR MODELING
 期刊简介(About the journal)
投稿须知(Instructions to Authors)
编辑部信息(Editorial Board)
About the journal
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Aims and scope
The Journal of Molecular Modeling was founded in 1995 as the first purely electronic journal in chemistry with the aim of publishing original articles on all aspects of molecular modeling. One reason for the electronic format was the ability to publish in full color at no extra cost and to be able to provide multimedia features or supplemental material electronically. From January 1st 2003 the Journal of Molecular Modeling is also published six times per year as a classical, but still full color, print journal. The electronic publication in advance of the printed issues continues as for the purely electronic journal. Electronic supplementary material will also be available from Springer's internet service as before. To our knowledge, the Journal of Molecular Modeling is the first scientific journal to make the move from purely electronic (with subsequent publication of the Molecular Modeling Annuals) to a more classical print format. We have decided to use the opportunity of the birth of the print edition of the Journal of Molecular Modeling to redefine the aims and scope of the journal to fit the fast-changing field of molecular modeling.
The Journal of Molecular Modeling publishes all quality science that passes the critical review of expert reviewers and falls within the scope of the journal coverage, including:
Life Science Modeling
?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)
?Quantitative structure-property relationships (QSAR) and ADME-modeling
?Modeling of biological reaction mechanisms
?Combined experimental/computational studies in which calculations play a major role
Materials Modeling
?Classical or quantum mechanical modeling of materials
?Modeling mechanical and physical properties
?Computer-based structure determination of materials
?Catalysis-modeling
?Modeling zeolites, layered minerals etc.
?Modeling catalytic reaction mechanisms and computational catalysis optimization
?Polymer modeling
?Nanomaterials, fullerenes and nanotubes
?Modeling stationary phases in separation science
New Methods
?New classical modeling techniques and parameter sets
?New quantum mechanical techniques, including ab inito DFT and semiempirical MO-methods, basis sets etc.
?New hybrid QM/MM techniques
?New computer-based methods for interpreting experimental data
?New visualization techniques
?New statistical methods for treating 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
?Molecular recognition
?Modeling sensors
?New desktop modeling software and techniques
?Theories of chemical structure and reactions
?Neural nets and genetic algorithms in chemistry
We expect the field to grow beyond the subjects listed above and hope that the Journal of Molecular Modeling will keep pace with this growth. Therefore, 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 ofMolecular Modeling.
Cover
The cover design is based on graphics computed by J. Brickmann, Department of Physical Chemistry and Darmstadt Center for Scientific Computing, Darmstadt University of Technology, Darmstadt, Germany.
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Instructions to Authors
Instructions for Authors
Journal of Molecular Modeling
SpringerLink
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Online SubmissionSpringer has introduced an electronic manuscript-submission system (Editorial ManagerTM) for the Journal of Molecular Modeling in order to speed up the publication process. From June 1st 2006, all manuscripts must be submitted via Editorial Manager. Instructions for submitting manuscripts are given below. |
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Legal requirementsPlease note that manuscripts submitted to the Journal of Molecular Modeling must comply with the legal requirements outlined below. It is important that manuscripts submitted to the Journal of Molecular Modeling may not be under consideration by any other journal after they are submitted and until the editor has reached a decision or the paper is withdrawn. Manuscripts must present original work and may not contain passages copied from the authors?previous work or that of others unless permission to reproduce the relevant material has been obtained. Failure to comply with the legal requirements will result in the manuscript being rejected immediately and further manuscripts by the author(s) not being considered by the Journal of Molecular Modeling. |
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2D-QSARThe Journal of Molecular Modeling is a high-quality journal with a high rejection rate. Therefore, in order to improve the focus of the journal, papers that report 2D-QSAR or 2D-QSPR studies or comparisons between linear and nonlinear interpolation techniques (e.g. multiple linear regression vs artificial neural nets) will no longer be considered for the Journal of Molecular Modeling, which will concentrate on three-dimensional modeling and theoretical approaches. |
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English languageIn order to reduce the load on our referees, the editors reserve the right not to send manuscripts for refereeing before they are satisfied with the standard of English in the manuscript. Non native-English speakers are strongly encouraged to have their manuscripts corrected by a native speaker before submitting them, so that manuscripts can be judged on their scientific quality alone. |
Legal Requirements
The author(s) guarantee(s) that the manuscript will not be published elsewhere in any language without the consent of the copyright owners, that the rights of third parties will not be violated, and that the publisher will not be held legally responsible should there be any claims for compensation.Authors wishing to include figures or text passages that have already been published elsewhere are required to obtain permission from the copyright owner(s) and to include evidence that such permission has been granted when submitting their papers. Any material received without such evidence will be assumed to originate from the authors.Manuscripts must be accompanied by the “Copyright Transfer Statement? The form can be obtained from the link below.
Open Choice Publication
In addition to the normal publication process (whereby an article is submitted to the journal and access to that article is granted to customers who have purchased a subscription), Springer now provides an alternative publishing option: Springer Open Choice. A Springer Open Choice article receives all the benefits of a regular ‘subscription-based?article, but in addition is made available publicly through Springer’s online platform SpringerLink. To publish via Springer Open Choice, upon acceptance please click on the link below to complete the relevant order form and provide the required payment information. Payment must be received in full before publication or articles will publish as regular subscription-model articles. We regret that Springer Open Choice cannot be ordered for published articles.
Editorial Procedure
Papers must present scientific results that are essentially new. All manuscripts are subject to peer review. Authors should submit their manuscripts electronically to Editorial ManagerTM. The login and uploading procedure for Editorial ManagerTM is simple: Please use the link “submit online?at the journals’s homepage (http://springer.com/894). Then follow the instructions given on the screen. For more information about electronic preparation or your manuscript for submission, please see point 5 below. Editorial ManagerTM is an online editorial management and manuscript-submission system designed to ease the handling of manuscripts for authors, editors and referees. Authors submit their manuscripts online. The editors and the referees will also retrieve the manuscripts online. All communication with the editorial office is by e-mail.
Manuscript Preparation
All accepted manuscripts are subject to copy editing.Content
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Title page- The name(s) of the author(s)- A concise and informative title- The affiliation(s) and institutional or company address(es) of the author(s)- The e-mail address, telephone and fax numbers of the communicating author |
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Abstract. Each paper must be preceded by an abstract presenting the most important results and conclusions in no more than 200 words. It may be accompanied by a figure. Abstracts should not simply be parts copied from the main text or contain an introduction to the subject. |
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Keywords. Three to five keywords taken from Chemical Abstracts should be supplied after the Abstract for indexing purposes. Abbreviations should be defined at first mention in the abstract and again in the main body of the text and used consistently thereafter. There is no need for a separate table of abbreviations. |
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The Introduction should state the purpose of the investigation and give a short review of the pertinent literature. |
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The Methods section should follow the Introduction and should provide enough information to allow the work reported to be repeated. |
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The Results section should describe the outcome of the study. Data should be presented as concisely as possible, if appropriate in the form of tables or figures, although very large tables should be avoided. |
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The Discussion should be an interpretation of the results and their significance with reference to work by other authors. |
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The Summary should be concise and informative without repeating sections of the discussion. |
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Acknowledgements. These should be as brief as possible. Any grant that requires acknowledgement should be mentioned. The names of funding organizations should be written in full. |
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Appendices. If there is more than one appendix, they should be numbered consecutively. Equations in appendices should be designated differently from those in the main body of the paper, e.g. (A1), (A2) etc. In each appendix equations should be numbered separately. |
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ReferencesThe list of References should only include works that are cited in the text and that have been published or accepted for publication. Personal communications should only be mentioned in the text. If available the DOI can be added at the end of the reference in question. References must be numbered consecutively as they are cited. Citations in the text should be by numbers in square brackets on the line of typing.Book titles are given, but titles of journal articles are not. References should follow the examples below:1. Unwin PR, Bard AJ (1992) J Phys Chem 96:50352. Kaesche H (1990) Die Korrosion der Metalle. Springer, Berlin Heidelberg New York3. Inzelt G (1994) Mechanism of charge transport in polymer-modified electrodes. In: Bard AJ (ed) Electroanalytical chemistry, vol 18. Dekker, New York Basel Hong Kong, pp 89?41If available the Digital Object Identifier (DOI) of the cited literature should be added at the end of the reference in question. Example: Dyall KG (1998) Relative and non-relative finite nucleus optimized double zeta basis sets for the elements. Theor Chem Acc 99: 366-371 DOI 10.10007/s002149800025 |
Style and Technical Guidelines
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Illustrations and Tables. All figures (photographs, graphs or diagrams) and tables must be cited in the text, and each numbered consecutively throughout. Lowercase letters (a, b etc.) should be used to identify figure parts. If illustrations are supplied with uppercase labeling, lowercase letters will still be used in the figure legends and citations. For submission of figures in electronic form see under point “Illustration? |
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Figure legends must be brief, self-sufficient explanations of the illustrations. The legends should be placed at the end of the text. |
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Tables should have a title and a legend explaining any abbreviation used in that table. Footnotes to tables should be indicated by superscript lowercase letters (or asterisks for significance values and other statistical data). |
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The authors will not be charged for color illustrations and supplementary material. |
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Spectra. Submission of spectra as produced by a computer running a spectrometer or by a data station is encouraged. Routine infrared, electronic, NMR, and mass spectra of new compounds should be numerically summarized, as appropriate, in the Materials and methods section. |
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Crystallographic data. Manuscripts reporting determinations of molecular structure by Xray crystallography must be accompanied by supplementary material (see below) containing tables of positional and thermal parameters. Tables of bond lengths and angles may be published within the paper. If publication of more complete crystallographic details is planned, this should be stated in a footnote, with the authors?names and the journal of publication included, if possible. |
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Chemical formulae and names as well as the names of organisms must be unambiguous and in accordance with the relevant international recommendations, cf. “IUPAC (1993) Quantities, Units and Symbols Trade, Blackwell Scientific, Oxford?and “ISO (1993) International Vocabulary of Basic and General Terms in Metrology? Geneva. Trade names should be avoided: abbreviations and uncommon symbols should be explained at first mention. |
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Formulae and symbols. These must be written legibly and will be typeset in italics. They should be written or marked as such in the manuscript unless they require different styling. Please use correct designations for standardized DIN regulations. |
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Nomenclature. IUPAC rules must be used for designating chemical compounds. In some fields, e.g. pharmacology, generic or INN names may be used. The use of tradenames alone to identify such compounds as medicines or pesticides is not allowed. |
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Proprietary substances and materials, and instruments. The correct designation and the manufacturer’s name should be given. Where the manufacturer is not well known, the address should also be included. |
Electronic Preparation
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TextTo help you prepare your manuscript, Springer offers a template that can be used with Winword 7 (Windows 95), 97, 2000 and Word for Macintosh. The Word template is available:via ftpAddress: ftp.springer.de/User ID: ftpPassword: your own e-mail address?Directory: /pub/Word/journals?file names: sv-journ.zip or sv-journ.docand sv-journ.dotvia browser?ftp://ftp.springer.de/pub/Word/journals?file names: sv-journ.zip or sv-journ.doc and sv-journ.dotThe zip file should be sent uuencoded. |
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Layout guidelines1. Use a normal, plain font (e.g., Times Roman) for text. Other style options:?for textual emphasis use italic types.?for special purposes, such as for mathematical vectors, use boldface type.2. Use the automatic page numbering function to number the pages.3. Do not use field functions.4. For indents use tab stops or other commands, not the space bar.5. Use the table functions of your word processing program, not spreadsheets, to make tables.6. Use the equation editor of your word processing program or MathType for equations.7. Place any figure legends or tables at the end of the article.8. Submit all figures as separate files and do not integrate them within the text. |
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Data formatsSave your file in two formats:1. Text: RTF (Rich Text Format) or Microsoft Word compatible formats Figures eps or tiff.2. pdf (a single pdf file including text, tables and figures). Make sure that all fonts are embedded. |
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IllustrationsThe preferred figure formats are EPS for vector graphics exported from a drawing program and TIFF for halftone illustrations. EPS files must always contain a preview in TIFF of the figure. The file name (one file for each figure) should include the figure number. Figure legends must be included in the text and not in the figure file.- Scan resolution: Scanned line drawings should be digitized with a minimum resolution of 800 dpi relative to the final figure size. For digital halftones, 300 dpi is usually sufficient.- Color illustrations: Store color illustrations as RGB (8 bits per channel) in TIFF format.- Vector graphics: Fonts used in the vector graphics must be included. Please do not draw with hairlines. The minimum line width is 0.2 mm (i.e., 0.567 pt) relative to the final size.- Structural drawings: Please use only ChemWindow (cwb), ChemDraw (chm), ISIS Draw-Sketch (skc) and store in EPS format. |
Electronic Supplementary Material
Electronic supplementary material (ESM) for an article in the journal will be published in SpringerLink provided the material is:- submitted to the Editor(s) in electronic form together with the paper and is subject to peer review - accepted by the journals Editor(s)ESM may consist of- information that cannot be printed: animations, video clips, sound recordings- information that is more convenient in electronic form: sequences, spectral data, etc.- large original data that relate to the paper, e.g. additional tables, illustrations (color and black & white), etc.After acceptance by the journals Editor(s) ESM will be published as received from the author in the online version only. Reference will be given in the printed version.
Proofreading
Authors should make their proof corrections on a printout of the pdf file supplied, checking that the text is complete and that all figures and tables are included. After online publication, further changes can only be made in the form of an Erratum, which will be hyperlinked to the article. The author is entitled to formal corrections only. Substantial changes in content, e.g. new results, corrected values, title and authorship are not allowed without the approval of the responsible editor. In such a case please contact the Editor-in-Chief before returning the proofs to the publisher.
Offprints
One complimentary copy of the issue in which an article has appeared is supplied to the correspondence author. Offprints are available at cost price, provided the order form is returned together with the corrected page proofs.
Editorial Board
Editorial Board
Manuscripts may be submitted conventionally or electronically to the Editor-in-Chief or to one of the Regional Editors.
All correspondence concerning editorial matters should be directed to the Editor-in-Chief.
Editor-in-Chief
Clark, Tim
Journal of Molecular Modeling
Computer-Chemie-Centrum
Universität Erlangen-Nürnberg
Nägelsbachstrasse 25
91052 Erlangen, Germany
Fax: +49-9131-8526565
e-mail: jmolmod@chemie.uni-erlangen.de
Regional Editors
USA
Politzer, Peter A.
University of New Orleans
Department of Chemistry
New Orleans, LA 70148 USA
e-mail: ppolitze@uno.edu
Sapse, Anne-Marie
Science Department
John Jay College
City University of New York
445 West 59th St.
New York, NY 10019, USA
e-mail: acransg6@aol.com
Japan
Osawa, Eiji
NanoCarbon Research Institute, Ltd.
1080 Yabutsuka, Chosei-mura, Chosei-gun
Chiba 299-4395, Japan
Fax: +81-475-32-4890
e-mail: OsawaEiji@aol.com or osawaeiji@nifty.com
Editorial Board
Blaney, Frank, Smithkline Beecham, Essex, U.K.
Brickmann, Jürgen, TH Darmstadt, Darmstadt, Germany
Dolata, Dan, University of Ohio, Ohio, USA
Gasteiger, Johann, Universität Erlangen-Nürnberg, Erlangen, Germany
Hubbard, Rod E., University of York, York, U.K.
Maggiora, Gerald M., University of Arizona, Tucson, USA
Merz Jr., Kenneth M., University of Florida, Gainesville, USA
Murray-Rust, Peter, Nottingham University, Nottingham, U.K.
Richards, Graham, Oxford University, Oxford, U.K.
Rivail, Jean L., Universit?de Nancy, Nancy, France
Sippl, Manfred J., Universität Salzburg, Salzburg, Austria
Stewart, James J.P., Colorado Springs
Honorary Editorial Board
Schleyer, Paul v. R., University of Georgia
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