A selective method for optimizing ensemble docking-based experiments on an InhA Fully-Flexible receptor model

A selective method for optimizing ensemble docking-based experiments on an InhA Fully-Flexible receptor model

Abstract Background In the rational drug design process, an ensemble of conformations obtained from a molecular dynamics simulation plays a crucial role in docking experiments. Some studies have found that Fully-Flexible Receptor (FFR) models predict realistic binding energy accurately and improve s...

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Bibliographic Details
Main Authors: Renata De Paris, Christian Vahl Quevedo, Duncan D. Ruiz, Furia Gargano, Osmar Norberto de Souza
Format: Article
Language:English
Published: BMC 2018-06-01
Series:BMC Bioinformatics
Subjects:
Scientific workflow
Cloud computing
Molecular docking
Fully-Flexible receptor model
Online Access:http://link.springer.com/article/10.1186/s12859-018-2222-2

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http://link.springer.com/article/10.1186/s12859-018-2222-2

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