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A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules
We propose an algorithm that is a combination of systematic variation of the torsions and Monte Carlo (or stochastic) search. It starts with a trial geometry in internal coordinates and with a set of preconditioned torsional angles, i.e., torsional angles at which minima are expected according to th...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6997476/ https://www.ncbi.nlm.nih.gov/pubmed/32047738 http://dx.doi.org/10.3389/fchem.2020.00016 |