The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Chatbot-Assisted Quantum Chemistry for Explicitly Solvated Molecules
Open accessPreprint — published as 10.1039/d4sc08677e
Abstract
Advanced computational chemistry software packages have transformed chemical research by leveraging quantum chemistry and molecular simulations. Despite their capabilities, the complicated design and 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 prerequisite computing hardware. As a proof of concept, AutoSolvateWeb demonstrates that combining virtual agents with cloud computing can democratize access to sophisticated computational research tools.
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Cites
Highly accurate protein structure prediction with AlphaFold
Jumper, J., Evans, R., Pritzel, A., Green, T., Figurnov, M., Ronneberger, O., Tunyasuvunakool, K., Bates, R., Žídek, A., Potapenko, A., et al. (2021) · Nature · doi:10.1038/s41586-021-03819-2 · Cited by 43,764
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Metadata
- Authors
- Gadde, R. S. K., Devaguptam, S., Ren, F., Mittal, R., Dong, L., Wang, Y., & Liu, F.
- Affiliations
- Emory University (US)
- Clemson University (US)
- Corresponding author
- Liu, Fang
- Venue
- Chemical Science
- Publisher
- American Chemical Society (ACS)
- Published
- 2024-08-19
- Volume
- 16
- Issue
- 9
- Pages
- 3852-3864
- ISSN
- 2041-6520 (ISSN-L)
- PMC
- PMC11775654
- OpenAlex
- W4406933062
- Cited by
- 11
- References
- 1
- Citations by year
- 2026: 7 · 2025: 4
- FWCI
- 4.00
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- Locations
- Chemical Science (publishedVersion, cc-by-nc)
- ChemRxiv (acceptedVersion, cc-by-nc-nd)
- PubMed Central (publishedVersion, cc-by-nc)
- PubMed (publishedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Funders
- National Science Foundation (2137603, 2138259, 2138296, 2138307, 2138286)
- U.S. Department of Energy (DE-SC0024524, DE-SC0025345)
- Research Corporation for Science Advancement (CS-CSA-2024-099)
- Office of Science
- Office of Advanced Cyberinfrastructure (#2138286, #2138296, 2138259, #2138307, 2137603)
- Division of Chemistry (2138296, 2138307, 2137603, 2138259, 2138286)
- Basic Energy Sciences (DE- SC0025345, DE SC0024524)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Social Sciences › Decision Sciences › Information Systems and Management › Scientific Computing and Data Management
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Keywords
- QM/MM calculations, molecular solvation, cloud computing, virtual agents, non-expert users
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