Cited by 50Protein Structure and DynamicsComputational Drug Discovery MethodsEnzyme Structure and Function

BetaCavityWeb: a webserver for molecular voids and channels

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Kim, Jae-Kwan, Cho, Youngsong, Lee, Mokwon, Laskowski, Roman A., Ryu, Seong Eon, Sugihara, Kokichi, Kim, Deok-Soo·2015·Nucleic Acids Research

Abstract

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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    “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.”

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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
Published
2015-04-22
Volume
43
Issue
W1
Pages
W413-W418
ISSN
  • 0305-1048 (ISSN-L)
  • 1362-4962
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
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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