中文簡介

分子圖形和模型雜志致力于發表關于計算機在分子結構、功能、相互作用和設計的理論研究中的應用的論文。該雜志的范圍包括分子建模和計算化學的所有方面，包括，例如，分子形狀和性質的研究，分子模擬，蛋白質和聚合物工程，藥物設計，材料設計，結構-活性和結構-性能關系，數據庫挖掘，化合物庫設計。作為一份主要的研究期刊，JMGM致力于為我們的讀者帶來新的知識。因此，提交給該雜志的文件不僅需要報告結果，而且必須得出結論，并探討提出的工作的含義。我們強烈鼓勵作者在編寫手稿時牢記這一點。標準模型方法的常規應用，只提供非常有限的新科學見解，將不符合我們的出版標準。報告計算結果的重現性是一個重要問題。在可能的情況下，我們敦促作者使用補充數據來增強他們的論文，例如，在QSAR研究中，機器可讀的分子數據集版本，或者在拓撲結構和力場參數文件的新力場參數版本的開發中。現有方法的常規應用不能帶來真正的新見解，將不予考慮。

　　英文簡介

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.

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