Romain Iehl

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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(More)
Protein-ligand interactions taking place far away from the active site, during ligand binding or release, may determine molecular specificity and activity. However, obtaining information about these interactions with experimental or computational methods remains difficult. The computational tool presented in this article, MoMA-LigPath, is based on a(More)
For many applications, path planning algorithms are expected to compute not only feasible paths, but good-quality solutions with respect to a cost function defined over the configuration space. Although several algorithms have been proposed recently for computing good-quality paths, their practical applicability is mostly limited to low-dimensional(More)
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