A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer

Discovering the low-energy conformations of a molecule is of great interest to computational chemists, with applications in in silico materials design and drug discovery. In this paper, we propose a variable neighbourhood search heuristic for the conformational search problem. Using the structure of...

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Udgivet i:Sci Rep
Main Authors: Marchand, D. J. J., Noori, M., Roberts, A., Rosenberg, G., Woods, B., Yildiz, U., Coons, M., Devore, D., Margl, P.
Format: Artigo
Sprog:Inglês
Udgivet: Nature Publishing Group UK 2019
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Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6757033/
https://ncbi.nlm.nih.gov/pubmed/31548549
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-47298-y
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