《分子建模杂志》专注于“核心”建模，出版高质量的研究和报告。成立于1995年，是一家纯电子杂志，它调整了其格式，包括全彩印刷版，并调整了其目标和范围，以适应快速变化的分子建模领域，特别关注三维建模。今天，该杂志涵盖了分子模型的各个方面，包括生命科学模型、材料模型、新方法和计算化学。主题包括计算机辅助分子设计；合理药物设计、从头设计配体、受体建模和对接；化学信息学、数据分析、可视化和挖掘；计算药物化学；同源建模；肽、DNA和其他生物聚合物的模拟；定量构效关系（QSAR）和ADME。-建模；生物反应机制的建模；以及计算起主要作用的实验和计算研究。封面：封面设计基于德国达姆施塔特Molcad GmbH J.Brickmann教授设计和计算的图形。
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The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.Cover : The cover design is based on graphics designed and computed by Prof. J. Brickmann, Molcad GmbH, Darmstadt, Germany.
