| DAMBORSKÝ, Jiří, Martin PETŘEK, Pavel BANÁŠ and Michal OTYEPKA. Identification of Tunnels in Proteins, Nucleic Acids, Inorganic Materials and Molecular Ensembles. Biotechnology Journal. 2006, 1/2006, No 1, p. 9999-10007. ISSN 1860-6768. |
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@article{700055,
author = {Damborský, Jiří and Petřek, Martin and Banáš, Pavel and Otyepka, Michal},
article_number = {1},
keywords = {Tunnels; Proteins; Nucleic Acids; Inorganic Materials; Molecular Ensembles},
language = {eng},
issn = {1860-6768},
journal = {Biotechnology Journal},
title = {Identification of Tunnels in Proteins, Nucleic Acids, Inorganic Materials and Molecular Ensembles.},
volume = {1/2006},
year = {2006}
}
TY - JOUR
ID - 700055
AU - Damborský, Jiří - Petřek, Martin - Banáš, Pavel - Otyepka, Michal
PY - 2006
TI - Identification of Tunnels in Proteins, Nucleic Acids, Inorganic Materials and Molecular Ensembles.
JF - Biotechnology Journal
VL - 1/2006
IS - 1
SP - 9999
EP - 9999
SN - 18606768
KW - Tunnels
KW - Proteins
KW - Nucleic Acids
KW - Inorganic Materials
KW - Molecular Ensembles
N2 - BACKGROUND. The main aim of this study was to develop and implement an algorithm for the rapid, accurate and automated identification of paths leading from buried protein clefts, pockets and cavities in dynamic and static protein structures to the outside solvent. RESULTS. The algorithm to perform a skeleton search was based on a reciprocal distance function grid that was developed and implemented for the CAVER program. The program identifies and visualizes routes from the interior of the protein to the bulk solvent. CAVER was primarily developed for proteins, but the algorithm is sufficiently robust to allow the analysis of any molecular system, including nucleic acids or inorganic material. Calculations can be performed using discrete structures from crystallographic analysis and NMR experiments as well as with trajectories from molecular dynamics simulations.
ER -
DAMBORSKÝ, Jiří, Martin PETŘEK, Pavel BANÁŠ and Michal OTYEPKA. Identification of Tunnels in Proteins, Nucleic Acids, Inorganic Materials and Molecular Ensembles. \textit{Biotechnology Journal}. 2006, 1/2006, No~1, p.~9999-10007. ISSN~1860-6768.
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