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On Possible Pitfalls in ab initio QM/MM Minimization Approaches For Studies of Enzymatic Reactions
Reliable studies of enzymatic reactions by combined quantum mechanics /molecular mechanics (QM/MM) approaches, with an ab initio description of the quantum region, presents a major challenge to computational chemists. The main problem is the need for a very large computer time for the evaluation of...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2005
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1514348/ https://ncbi.nlm.nih.gov/pubmed/16852982 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp0521757 |
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