中文簡介

分子圖形和模型雜志致力于發(fā)表關(guān)于計(jì)算機(jī)在分子結(jié)構(gòu)、功能、相互作用和設(shè)計(jì)的理論研究中的應(yīng)用的論文。該雜志的范圍包括分子建模和計(jì)算化學(xué)的所有方面，包括，例如，分子形狀和性質(zhì)的研究，分子模擬，蛋白質(zhì)和聚合物工程，藥物設(shè)計(jì)，材料設(shè)計(jì)，結(jié)構(gòu)-活性和結(jié)構(gòu)-性能關(guān)系，數(shù)據(jù)庫挖掘，化合物庫設(shè)計(jì)。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(bào)告結(jié)果，而且必須得出結(jié)論，并探討提出的工作的含義。我們強(qiáng)烈鼓勵(lì)作者在編寫手稿時(shí)牢記這一點(diǎn)。標(biāo)準(zhǔn)模型方法的常規(guī)應(yīng)用，只提供非常有限的新科學(xué)見解，將不符合我們的出版標(biāo)準(zhǔn)。報(bào)告計(jì)算結(jié)果的重現(xiàn)性是一個(gè)重要問題。在可能的情況下，我們敦促作者使用補(bǔ)充數(shù)據(jù)來增強(qiáng)他們的論文，例如，在QSAR研究中，機(jī)器可讀的分子數(shù)據(jù)集版本，或者在拓?fù)浣Y(jié)構(gòu)和力場參數(shù)文件的新力場參數(shù)版本的開發(fā)中。現(xiàn)有方法的常規(guī)應(yīng)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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