BetaCavityWeb: a webserver for molecular voids and channels
Open accessAbstract
Molecular cavities, which include voids and channels, are critical for molecular function. We present a webserver, BetaCavityWeb, which computes these cavities for a given molecular structure and a given spherical probe, and reports their geometrical properties: volume, boundary area, buried area, etc. The server's algorithms are based on the Voronoi diagram of atoms and its derivative construct: the beta-complex. The correctness of the computed result and computational efficiency are both mathematically guaranteed. BetaCavityWeb is freely accessible at the Voronoi Diagram Research Center (VDRC) (http://voronoi.hanyang.ac.kr/betacavityweb).
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The model learned evolutionary conservation patterns without being trained on explicit alignment information.
“This indicates that the model has captured evolutionary conservation patterns without training on explicit alignment information such as with Potts models51, as implemented in direct coupling analysis7,52–55.”
From Large language models generate functional protein sequences across diverse families (2023) · cites this paper as [52]
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Large language models generate functional protein sequences across diverse families
Madani, A., Krause, B., Greene, E. R., Subramanian, S., Mohr, B. P., Holton, J. M., Olmos, J. L., Xiong, C., Sun, Z. Z., Socher, R., et al. (2023) · Nature Biotechnology · doi:10.1038/s41587-022-01618-2 · Cited by 1,078 · see citing works
- Authors
- Kim, J.-K., Cho, Y., Lee, M., Laskowski, R. A., Ryu, S. E., Sugihara, K., & Kim, D.-S.
- Affiliations
- Hanyang University (KR)
- European Bioinformatics Institute (GB)
- Corresponding author
- Kim, Deok-Soo
- Venue
- Nucleic Acids Research
- Publisher
- Oxford University Press (OUP)
- Published
- 2015-04-22
- Volume
- 43
- Issue
- W1
- Pages
- W413-W418
- ISSN
- 0305-1048 (ISSN-L)
- 1362-4962
- PMC
- PMC4489219
- OpenAlex
- W2001636605
- Cited by
- 50
- References
- 42
- Citations by year
- 2026: 1 · 2025: 2 · 2024: 2 · 2023: 8 · 2022: 3 · 2021: 11 · 2020: 4 · 2019: 6 · 2018: 5 · 2017: 5 · 2016: 3
- FWCI
- 1.88
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Locations
- Nucleic Acids Research (publishedVersion, cc-by)
- Europe PMC (PubMed Central) (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- The Royal Society of Chemistry’s Journals, Books and Databases (The Royal Society of Chemistry) (submittedVersion, cc-by)
- The Royal Society of Chemistry’s Journals, Books and Databases (The Royal Society of Chemistry) (submittedVersion)
- Funders
- Ministry of Education, Culture, Sports, Science and Technology (24360039, 24650015)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Physical Sciences › Materials Science › Materials Chemistry › Enzyme Structure and Function
- Keywords
- molecular cavities, molecular channels, Voronoi tessellation, spherical probe, cavity volume, molecular structure analysis
- MeSH terms
- Algorithms, Models, Molecular, Molecular Conformation, Protein Conformation, Software, Internet
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