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HAL-LAAS Open Archive Laboratory for Analysis and Architecture of Systems |  |
Journal articles
Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method
Abstract : Simulating protein conformational changes induced or required by the internal diffusion of a ligand is important for the understanding of their interaction mechanisms. Such simulations are challenging for currently available computational methods. In this paper, the problem is formulated as a mechanical disassembly problem where the protein and the ligand are modeled like articulated mechanisms, and an efficient method for computing molecular disassembly paths is described. The method extends recent techniques developed in the framework of robot motion planning. Results illustrating the capacities of the approach are presented on two biologically interesting systems involving ligand-induced conformational changes: lactose permease (LacY), and the β 2-adrenergic receptor.
Cited literature [35 references]
https://hal.laas.fr/hal-01986237
Contributor : Thierry Simeon Connect in order to contact the contributor
Submitted on : Friday, January 18, 2019 - 3:54:06 PM
Last modification on : Tuesday, April 5, 2022 - 3:41:44 AM
Contributor : Thierry Simeon Connect in order to contact the contributor
Submitted on : Friday, January 18, 2019 - 3:54:06 PM
Last modification on : Tuesday, April 5, 2022 - 3:41:44 AM
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