计算分子科学利用严格的化学技术以及物理理论和基于计算机的建模技术，依靠专门的硬件和软件开发，算法设计和数据库管理来检查和阐明分子科学的各个方面。 这些方法将化学，生物学和材料科学联系起来，并与邻近的化学和生物应用驱动领域建立了联系。 WIREs Computational Molecular Science将审查并突出所有这些领域的研究。
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..