Gadde Rohit S K, Devaguptam Sreelaya, Ren Fangning, Mittal Rajat, Dong Lechen, Wang Yao, Liu Fang
Department of Chemistry, Emory University Atlanta GA 30322 USA
Department of Physics and Astronomy, Clemson University Clemson SC 29631 USA.
Chem Sci. 2025 Jan 29;16(9):3852-3864. doi: 10.1039/d4sc08677e. eCollection 2025 Feb 26.
Advanced computational chemistry software packages have transformed chemical research by leveraging quantum chemistry and molecular simulations. Despite their capabilities, the complicated design and the requirement for specialized computing hardware hinder their applications in the broad chemistry community. Here, we introduce AutoSolvateWeb, a chatbot-assisted computational platform that addresses both challenges simultaneously. This platform employs a user-friendly chatbot interface to guide non-experts through a multistep procedure involving various computational packages, enabling them to configure and execute complex quantum mechanical/molecular mechanical (QM/MM) simulations of explicitly solvated molecules. Moreover, this platform operates on cloud infrastructure, allowing researchers to run simulations without hardware configuration challenges. As a proof of concept, AutoSolvateWeb demonstrates that combining virtual agents with cloud computing can democratize access to sophisticated computational research tools.
先进的计算化学软件包通过利用量子化学和分子模拟改变了化学研究。尽管它们功能强大，但复杂的设计和对专用计算硬件的要求阻碍了它们在广大化学界的应用。在这里，我们介绍AutoSolvateWeb，这是一个聊天机器人辅助的计算平台，它同时解决了这两个挑战。该平台采用用户友好的聊天机器人界面，引导非专业人员完成一个涉及各种计算软件包的多步骤过程，使他们能够配置和执行明确溶剂化分子的复杂量子力学/分子力学（QM/MM）模拟。此外，该平台在云基础设施上运行，使研究人员无需面对硬件配置挑战就能运行模拟。作为概念验证，AutoSolvateWeb证明了将虚拟代理与云计算相结合可以使复杂的计算研究工具的使用更加普及。
