計算分子科學利用嚴格的化學技術以及物理理論和基于計算機的建模技術，依靠專門的硬件和軟件開發，算法設計和數據庫管理來檢查和闡明分子科學的各個方面。 這些方法將化學，生物學和材料科學聯系起來，并與鄰近的化學和生物應用驅動領域建立了聯系。 WIREs Computational Molecular Science將審查并突出所有這些領域的研究。

The computational molecular sciences utilize the techniques of rigorous chemical as well as physical theories and computer-based modeling, relying on specialized hardware and software development, algorithm design, and database management to examine and elucidate all aspects of the molecular sciences. These approaches bridge chemistry, biology, and the materials sciences and have connections to neighboring chemical as well as biological application-driven fields. WIREs Computational Molecular Science will review and highlight research from all these fields..