Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method - Archive ouverte HAL Access content directly
Journal Articles Physical Chemistry Chemical Physics Year : 2010

Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method

(1) , (1) , (1) , (1)
1

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.
Fichier principal
Vignette du fichier
10PCCPsub.pdf (3.19 Mo) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

hal-01986237 , version 1 (18-01-2019)

Identifiers

  • HAL Id : hal-01986237 , version 1

Cite

Juan Cortés, Duc Thanh Le, Romain Iehl, Thierry Simeon. Simulating ligand-induced conformational changes in proteins using a mechanical disassembly method. Physical Chemistry Chemical Physics, 2010, 12 (29), pp.8268. ⟨hal-01986237⟩
20 View
0 Download

Share

Gmail Facebook Twitter LinkedIn More