QM MM calculations on biological systems.

Abstract

QM/MM calculations on biological systems

The use of QM/MM methods to propose enzyme mechanisms

Hybrid QM/MM methods have been developed to gain information into atomic, electronic and energetic characteristics of macromolecular systems that are not easily obtained from experiments.

The talk will mainly focus on the application of hybrid QM/MM methods to propose reaction mechanisms of enzymes.

• How are these calculations performed and interpreted?
• What kind of information can be obtained and how is the quality of the results assessed?

These questions will be tried answered on the basis of the papers below and if the time permits these aspects will be discussed in more detailed for the enzyme Triosephosphate isomerase [Bash et al., 1991].

Additional suggested reading

• [Bash et al., 1991]
• [Cunningham et al., 1997]
• [Harrison et al., 1996]
• [Lyne et al., 1995]
• [Ranganathan and Gready, 1997]

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