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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...

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Detalles Bibliográficos
Autores principales: Wang, Qi, Pang, Yuan-Ping
Formato: Texto
Lenguaje:English
Publicado: Public Library of Science 2007
Materias:
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