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Open Access

Peer-reviewed

Research Article

An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity Features

Renata De Paris ,

Contributed equally to this work with: Renata De Paris, Christian V. Quevedo

Affiliation Grupo de Pesquisa em Inteligência de Negócio—GPIN, Faculdade de Informática, PUCRS, Av. Ipiranga, 6681-Prédio 32, sala 628, Porto Alegre, RS, Brasil
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Christian V. Quevedo ,

Contributed equally to this work with: Renata De Paris, Christian V. Quevedo

Affiliation Grupo de Pesquisa em Inteligência de Negócio—GPIN, Faculdade de Informática, PUCRS, Av. Ipiranga, 6681-Prédio 32, sala 628, Porto Alegre, RS, Brasil
⨯
Duncan D. A. Ruiz ,

* E-mail: duncan.ruiz@pucrs.br (DDAR); osmar.norberto@pucrs.br (ONS)

Affiliation Grupo de Pesquisa em Inteligência de Negócio—GPIN, Faculdade de Informática, PUCRS, Av. Ipiranga, 6681-Prédio 32, sala 628, Porto Alegre, RS, Brasil
⨯
Osmar Norberto de Souza

* E-mail: duncan.ruiz@pucrs.br (DDAR); osmar.norberto@pucrs.br (ONS)

Affiliation Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas—LABIO, Faculdade de Informática, PUCRS, Av. Ipiranga, 6681- Building 32, Room 602, Porto Alegre, RS, Brasil
⨯

An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity Features

Renata De Paris,
Christian V. Quevedo,
Duncan D. A. Ruiz,
Osmar Norberto de Souza

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Published: July 28, 2015
https://doi.org/10.1371/journal.pone.0133172

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Molecular dynamics
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Clustering algorithms
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Crystal structure
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Algorithms
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Biochemical simulations
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Enzyme structure
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Hierarchical clustering
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Library screening
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