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AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems
[Image: see text] A semiempirical method based on the AM1/d Hamiltonian is introduced to model chemical glycobiological systems. We included in the parameter training set glycans and the chemical environment often found about them in glycoenzymes. Starting with RM1 and AM1/d-PhoT models we optimized...
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| Publicado en: | J Chem Theory Comput |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2014
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4478602/ https://ncbi.nlm.nih.gov/pubmed/26120288 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500372s |
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