Poster De Conférence Année : 2022

A Side-Chain Positioning program with electron density map constraints based on an exact optimization framework

Résumé

Darwin is a Side-chain positioning program based on MSL MSLLIB and cost function Networks for modeling the corresponding optimization problem . Side-chain positioning is a central component of the protein structure prediction problem and has been the focus of a large body of research. SCP is NP-hard; in fact, they are even inapproximable. In practice, it is tackled by a variety of general search techniques and specialized heuristics. In this work, We investigate a new formulation of the problem as a bi-objectives function based on cost function networks mixing physical energy and electron density. We introduce two novel rounding schemes which allow founding optimal solutions with a theoretical guarantee and the first results on simulated electron density maps.

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Dates et versions

hal-04799184 , version 1 (22-11-2024)

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  • HAL Id : hal-04799184 , version 1

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Nadege Polette, M Grialou, David Allouche. A Side-Chain Positioning program with electron density map constraints based on an exact optimization framework. ECCB 2022, Sep 2022, Sitges, Spain. ⟨hal-04799184⟩
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