JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure| function| interaction| and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry| including| for instance| the study of molecular shape and properties| molecular simulations| protein and polymer engineering| drug design| materials design| structure-activity and structure-property relationships| database mining| and compound library design. As a primary research journal| JMGM seeks to bring new knowledge to the attention of our readers. As such| submissions to the journal need to not only report results| but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches| providing only very limited new scientific insight| will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible| we urge authors to enhance their papers with Supplementary Data| for example| in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.

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