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Normal-Mode-Analysis–Monitored Energy Minimization Procedure for Generating Small–Molecule Bound Conformations
The energy minimization of a small molecule alone does not automatically stop at a local minimum of the potential energy surface of the molecule if the minimum is shallow, thus leading to folding of the molecule and consequently hampering the generation of the bound conformation of a guest in the ab...
| Autores principales: | , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2007
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1995756/ https://www.ncbi.nlm.nih.gov/pubmed/17925873 http://dx.doi.org/10.1371/journal.pone.0001025 |