Chatbot-assisted quantum chemistry for explicitly solvated molecules.

Abstract

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.