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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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Detalhes bibliográficos
Main Authors: Klähn, Marco, Braun-Sand, Sonja, Rosta, Edina, Warshel, Arieh
Formato: Artigo
Idioma:Inglês
Publicado em: 2005
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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