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Geometric Algorithms for the Conformational Analysis of Long Protein Loops by J. Cortés; T. Siméon; M. Remaud‐Siméon; V. Tran is a Chemistry article available to read on EtoBox.

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## Abstract The efficient filtering of unfeasible conformations would considerably benefit the exploration of the conformational space when searching for minimum energy structures or during molecular simulation. The most important conditions for filtering are the maintenance of molecular chain integrity and the avoidance of steric clashes. These conditions can be seen as geometric constraints on a molecular model. In this article, we discuss how techniques issued from recent research in robotics can be applied to this filtering. Two complementary techniques are presented: one for conformational sampling and another for computing conformational changes satisfying such geometric constraints. The main interest of the proposed techniques is their application to the structural analysis of long protein loops. First experimental results demonstrate the efficacy of the approach for studying the mobility of loop 7 in amylosucrase from __Neisseria polysaccharea.__ The supposed motions of this 17‐residue loop would play an important role in the activity of this enzyme. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 956–967, 2004

Who reads Geometric Algorithms for the Conformational Analysis of Long Protein Loops?

Author

J. Cortés; T. Siméon; M. Remaud‐Siméon; V. Tran

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2004

Language

EN

Field

Chemistry (Physical Sciences)