Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

David Balcells; Galí Drudis-Solé; Maria Besora; Nicole Dölker; Gregori Ujaque; Feliu Maseras; Agustí Lledós

doi:10.1039/b211473a

Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

David Balcells, Galí Drudis-Solé, Maria Besora, Nicole Dölker, Gregori Ujaque, Feliu Maseras, Agustí Lledós

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

27 Citations (Scopus)

Abstract

The application of quantum mechanics/molecular mechanics (QM/MM) methods in transition metal chemistry is growing steadily. It becomes therefore appropriate to assess the importance of a number of technical issues associated to their implementation. This work presents the discussion of several of these issues, including the eventual need for conformational searches, the choice of the MM force field and the possibility of its tuning. The examples presented here prove that a proper handling of these technical aspects can lead to an improvement in the efficiency and quality of QM/MM calculations. © 2003 The Royal Society of Chemistry.

Original language	English
Pages (from-to)	429-441
Journal	Faraday Discussions of the Chemical Society
Volume	124
Issue number	1
DOIs	https://doi.org/10.1039/b211473a
Publication status	Published - 1 Jan 2003

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abstract = "The application of quantum mechanics/molecular mechanics (QM/MM) methods in transition metal chemistry is growing steadily. It becomes therefore appropriate to assess the importance of a number of technical issues associated to their implementation. This work presents the discussion of several of these issues, including the eventual need for conformational searches, the choice of the MM force field and the possibility of its tuning. The examples presented here prove that a proper handling of these technical aspects can lead to an improvement in the efficiency and quality of QM/MM calculations. {\textcopyright} 2003 The Royal Society of Chemistry.",

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Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

Abstract

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