Computers and Chemistry ======================= Aims and Scope of the Journal ----------------------------- Computers and Chemistry publishes papers in English on all fields relating computers and computational methods to the chemical and biochemical sciences, provided that they make a sufficiently novel contribution to knowledge. Theoretical contributions will be considered equally with papers dealing with experimental work and applications. The journal is a multidisciplinary publication, covering the application of information sciences to topics as diverse as molecular design, molecular recognition, molecular dynamics, pharmacology and pharmaceutical chemistry, molecular biology, sequence analysis, molecular evolution, biomolecular structure prediction, solid state modelling, materials sciences, chemical physics, industrial chemistry, and chemical engineering. While the journal is predominantly devoted to research, papers on the development and application of information sciences to teaching and learning in the chemical and biochemical sciences will also be considered, provided they make a significant contribution to knowledge. From time to time there are Special Issues of the journal, for example those in Open Problems of Computational Molecular Biology. The following types of paper can be included in the journal: Full Papers are the normal form of publication, and may be of any length that is justified by their content. They are complete reports of original work. Rapid Communications are brief reports bringing particularly novel and significant findings to the attention of the research community. Communications will receive full but accelerated reviewing, and it is hoped that a decision on acceptance or rejection will be made within three weeks of receipt. Authors should include in their covering letter of submission a brief statement why they believe their Communication merits accelerated treatment. Communications, which should not exceed three journal pages in length, will be published as rapidly as possible. Letters to the Editor are brief (about one journal page in length) items of scientific correspondence intended to provide an opportunity to discuss, expand or criticise points made in published work. If a letter is polemical in nature, a reply may be sought from other interested parties. Letters are published at the discretion of the Editor. Application/Software Notes provides information on software applications. Notes should be brief (not over two journal pages in length) and should include a description of the purpose, method of implementation, and performance of the program. A statement of the availability, manner of distribution, and support of the program is required. Authors may set a nominal charge to cover costs; programs intended for commercial sale are excluded. Reviews will usually be solicited, although unsolicited reviews will be considered for publication. Prospective authors should first consult the Editor, and should forward a short (one typed page) summary of the area they propose to cover. Book and Software Reviews; the Editor will be pleased to receive published books and software packages for possible independent review. Information for Contributors ---------------------------- Preparation of Manuscripts General: Only original papers will be considered. The receipt of a paper by the Editor is held to imply submission for publication has been approved by all of the authors, that it has not previously been published in any language, that it is not under consideration for publication elsewhere, and that if accepted for publication it will not be published elsewhere without the written consent of the Editor. The official language of the journal is English. Papers will be reviewed for proper English construction. Authors with language difficulties are urged to seek assistance with the composition of their manuscripts. Organisation: Manuscripts should be typed double-spaced on one side of the page only, and with wide margins. The first page should contain the title, a list of authors' names, the affiliations and address(es) of the authors when the work was performed (new addresses should be given in a footnote), a short running title (less than 65 characters), a list of up to eight keywords, and the telephone number, fax number and email address of the corresponding author, who should be indicated by an asterisk. The second page should contain a 50-250 word abstract of the paper. The remainder of the paper should be organised into sections; for example, Introduction, Materials and Methods (including any mathematical principles and algorithms if appropriate), Results, and Discussion. The final two sections may be combined. An Acknowledgement should be given if deemed necessary. Computer programs : Program descriptions, where necessary, should take the form of flowcharts, with short listings of pertinent sections of code. Program listings should be limited in length to that necessary to define the algorithm; since available space precludes the reproduction of lengthy program listings, code which can be reproduced by a skilled programmer should be omitted. However, authors do have an implied obligation to make the detailed code available to interested readers on request, either directly or through organisations such as the Quantum Chemistry Program Exchange. Mathematical Expressions : All mathematical symbols may be either hand-written or typewritten, but no ambiguities should arise. Explain the meaning of all symbols in the text where they first occur. Greek letters and unusual symbols should be identified in the margin at their first mention with their names in words. Distinction should be made between capital and lower case letters; between the letter O and zero; between the letter l, the number one and prime; between k and kappa. A vector will be printed boldface, and to indicate this the letter should be underscored with a single wavy line. The numbers identifying mathematical expressions should be placed in parentheses. References : The Harvard system is preferred, although manuscripts referenced by the numerical system will also be considered. For preference, references should be identified in the text as follows: one author (Zupan, 1989); two authors (Zupan & Gasteiger, 1991); three or more authors (Sun et al., 1994). If there is more than one publication in a single year under the same authorship use Lucasius et al. (1991a, b) etc. The references at the end of the manuscript should then be arranged as follows: Sun L.-X., Xie Y.-L., Song X.-H., Wang J.-H. & Yu R.-Q. (1994) Comput. Chem. 18, 103. Zupan J. (1989) Algorithms for Chemists. Wiley, Chichester. Zupan J. & Gasteiger J. (1991) Anal. Chim. Acta 248, 1. Titles of journals are abbreviated according to Chemical Abstracts Source Index. Serial publications such as Advances in Enzyme Regulation should be listed in the same form as journals. References to chapters in monographs are listed as follows : Fisman W.H. (1973) Advances in Enzyme Regulation (Edited by Weber G.), p. 293. Pergamon Press, Oxford. For references using the numerical system, they should be listed in the order in which they appear in the text. Figures and Tables : These should be so constructed as to be intelligible without reference to the text; every figure, table and column being provided with both heading and legend. Figures should be submitted in a form suitable for direct reproduction. They should be provided as carefully prepared line drawings about twice the final size on plain white drawing paper, suitable for direct photographic reproduction. Glossy photoprints of original laser printer are also acceptable, but dot matrix or thermal printer output is unacceptable. Each figure should be identified on the reverse, and legends provided on a separate sheet of paper. Tables and program listings will be reproduced photographically directly from the authors' copy to avoid the introduction of errors. The same quality standards set for figures apply here. Character size should not be less than 10 pt (0.14 in. or 3.5 mm). Colour: Colour illustrations for the journal are welcomed and can be published without cost to the authors subject to the discretion of the Editor, and provided colour separations of sufficient quality are supplied. Queries should be addressed to: the Production Editor, Computers and Chemistry, Elsevier Sciences Ltd., Bampfylde Street, Exeter EX1 2AH, U.K. [Tel. +44 392 51558; Fax +44 392 425370]. Cover photographs : Suggestions for colour or black-and-white cover photographs for the journal are welcome. Submit them to the Editor as slides with 8.5 x 11" colour or black-and-white prints to accompany specific articles. A short legend should accompany each photograph. Submission This may be by mail, fax, or, in certain circumstances, by email. Mail : Manuscripts should be submitted in triplicate to the Editor at the following address: Dr. M. James C. Crabbe, Wolfson Laboratory, AMS Building, University of Reading, P.O.Box 228, Whiteknights, Reading, Berkshire, RG6 2AJ, U.K. Tel : +44 734 318894 Fax : If authors feel that manuscripts that can be reviewed from a from a faxed copy (i.e. usually without half-tone figures), then a single copy of the manuscript may be transmitted to the Editor by fax, to the following number : Fax : +44 734 318894 Acknowledgement of receipt and the review decision will be returned by fax to the corresponding author. Email : For Letters, and manuscripts that can be transmitted and reviewed from an email copy (figures may be a problem), then a single copy may be transmitted to the Editor by email, to the following address: Email : SKSCRABB@READING.AC.UK Authors must include their normal mail address, fax and telephone numbers. Acknowledgement of receipt and the review decision will be returned by email to the corresponding author where possible. Disks : Authors may now submit accepted manuscripts on 3.5" or 5.25" disks. See the appropriate page in this journal for details. Refereeing of Papers All papers are subject to anonymous review by experts; authors will be provided with referees' comments. Authors may suggest potential reviewers (complete with addresses, fax and telephone numbers) for their papers, but the Editor is under no obligation to follow such suggestions. Authors may also suggest names of those they wish to be excluded from the review process. To expedite reviewing, it would be helpful if authors enclose two copies of their recent relevant papers, or papers in press. Proofs Corrections to proofs should be restricted to printers' errors. Other than these, any substantial changes will be charged to the author. Reprints These can be provided at a reasonable cost if ordered when the page proofs are returned. A reprint order form will accompany the proofs. Copies of the particular issue in which the article appears may also be ordered on this form, at a generous discount.