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  • In this paper, we propose a new method which considers the movement of a protein molecule as a whole for the computation of so called dynamic channels in a molecular dynamics trajectory. The method is based on maximizing the information about the empty space over time and is built on basic computational geometry principles. The dynamic channels highlight pulsing and flexible parts of the molecule. It is believed that such parts allow a ligand to pass into or out from the active site. The method was tested on real protein data and the results indicate that it presents new information about the molecule.
  • In this paper, we propose a new method which considers the movement of a protein molecule as a whole for the computation of so called dynamic channels in a molecular dynamics trajectory. The method is based on maximizing the information about the empty space over time and is built on basic computational geometry principles. The dynamic channels highlight pulsing and flexible parts of the molecule. It is believed that such parts allow a ligand to pass into or out from the active site. The method was tested on real protein data and the results indicate that it presents new information about the molecule. (en)
Title
  • Computation of Dynamic Channels in Proteins
  • Computation of Dynamic Channels in Proteins (en)
skos:prefLabel
  • Computation of Dynamic Channels in Proteins
  • Computation of Dynamic Channels in Proteins (en)
skos:notation
  • RIV/00216224:14330/11:00049804!RIV12-GA0-14330___
http://linked.open...avai/riv/aktivita
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  • P(GA201/09/0097), P(GAP202/10/1435), P(LC06008), S
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  • 191483
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  • RIV/00216224:14330/11:00049804
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  • protein; dynamic channel; molecule; trajectory; computational geometry (en)
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http://linked.open...ontrolniKodProRIV
  • [C5D3515A253A]
http://linked.open...v/mistoKonaniAkce
  • Venice/Mestre, Italy
http://linked.open...i/riv/mistoVydani
  • Venice/Mestre, Italy
http://linked.open...i/riv/nazevZdroje
  • Proceedings of Biotechno
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  • Beneš, Petr
  • Medek, Petr
  • Sochor, Jiří
  • Strnad, Ondřej
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http://linked.open.../riv/zahajeniAkce
number of pages
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  • Neuveden
https://schema.org/isbn
  • 978-1-61208-137-3
http://localhost/t...ganizacniJednotka
  • 14330
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