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Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures
[Image: see text] Identification of the most stable structure(s) of a system is a prerequisite for the calculation of any of its properties from first-principles. However, even for relatively small molecules, exhaustive explorations of the potential energy surface (PES) are severely hampered by the...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933449/ https://www.ncbi.nlm.nih.gov/pubmed/36692853 http://dx.doi.org/10.1021/acs.jctc.2c01078 |