Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, however, often limits their use to theoretical chemists trained in specialized computing techniques.
A new web platform developed at Emory University overcomes this limitation with a user-friendly chatbot.
The chatbot guides nonexperts through a multistep process for setting up molecular simulations and visualizing molecules in solution. It enables any chemist — including undergraduate chemistry majors — to configure and execute complex quantum mechanical simulations through chatting.
The free, publicly available platform — known as AutoSolvateWeb — operates primarily on cloud infrastructure, further expanding access to sophisticated computational research tools.
The journal Chemical Science published a proof-of-concept for AutoSolvateWeb, which marks a significant step forward in the integration of AI into education and scientific research.
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