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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...
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| Pubblicato in: | Front Chem |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Frontiers Media S.A.
2020
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6997476/ https://ncbi.nlm.nih.gov/pubmed/32047738 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2020.00016 |
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