Journal of Molecular Graphics and Modelling

期刊简介：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.

【译文】《分子图形与建模杂志》致力于发表关于在分子结构、功能、相互作用和设计方面的理论研究中使用计算机的论文。该期刊的范围包括分子建模和计算化学的所有方面，例如分子形状和性质的研究、分子模拟、蛋白质和聚合物工程、药物设计、材料设计、结构-活性关系和结构-性质关系、数据库挖掘以及化合物库设计。作为一本主要的研究期刊，JMGM致力于将新知识带给读者。因此，向该期刊的投稿不仅需要报告结果，还必须得出结论并探讨所展示工作的意义。作者在准备稿件时强烈建议牢记这一点。仅提供非常有限的新科学见解的常规建模方法的应用将不符合我们的出版标准。报告的计算的可重复性是一个重要问题。在可能的情况下，我们敦促作者通过补充数据来增强他们的论文，例如，在QSAR研究中分子数据集的机器可读版本或在开发新的力场参数版本时拓扑和力场参数文件。