Randomized tree construction algorithm to explore energy landscapes
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We report in the present work a new method for exploring conformational energy landscapes. The method, called T-RRT, combines ideas from statistical physics and robot path planning algorithms. 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 towards yet unexplored regions of the space; on the other, 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 two academic benchmarks and to the alanine dipeptide.
CitationJaillet, L. [et al.]. Randomized tree construction algorithm to explore energy landscapes. "Journal of computational chemistry", Desembre 2011, vol. 32, núm. 16, p. 3464-3474.