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A randomized tree construction algorithm to explore energy landscapes

Abstract : This paper presents a new method for exploring conformational energy landscapes. The method, called T-RRT, combines ideas from robotics path planning and statistical physics. A search tree is constructed on the conformational space starting from a given state. The tree expansion is driven by a double strategy: On the one hand, it is naturally biased toward yet unexplored regions of the space. On the other hand, a Monte Carlo-like transition test guides the expansion toward energetically favorable regions. The balance between these two strategies is automatically achieved thanks to a self-tuning mechanism. The method is able to efficiently find both energy minima and transition paths between them. As a proof of concept, the method is applied to several academic benchmarks and to the alanine dipeptide.
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Submitted on : Friday, October 12, 2018 - 8:43:53 AM
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Léonard Jaillet, Francesc J Corcho, Juan J Pérez, Juan Cortés. A randomized tree construction algorithm to explore energy landscapes. Journal of Computational Chemistry, Wiley, 2011, 32 (16), pp.3464 - 3474. ⟨10.1002/jcc.21931⟩. ⟨hal-01894030⟩



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