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| Harald Lanig, Erlangen University |
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Harald Lanig studied Chemistry at the Julius Maximilians University Wuerzburg and received his Dr. rer. nat. in 1994 for the investigation of the static and time-resolved fluorescence deactivation behaviour of zwitterionic quinolinium compounds with spectroscopic and quantum-mechanical methods. Especially interested in semiempirical molecular orbital theory, he joined the group of Timothy Clark at the Computer-Chemie-Centrum, recently founded at the Friedrich Alexander University Erlangen/Nuernberg. His interests now focus on the modelling and simulation of protein structure and dynamics with classical and quantum-mechanical methods, which is also the main topic of his intended Habilitation (postdoctoral lecture qualification).
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The application of QM/MM techniques to model enzyme mechanisms and protein-ligand interactions
Harald Lanig, Computer-Chemie-Centrum, Naegelsbachstrasse 25, 91052 Erlangen, Germany
It is well accepted that the QM method is one of the ultimate computational tools to successfully study the structure and properties of a wide range of systems, starting from small molecules, like many of the drugs available on the market, reaching to macroscopic assemblies like proteins, DNA, or materials. Despite the ongoing improvements in computer technology and algorithms, QM calculations are still very demanding in computational resources. To overcome these disadvantages, the hybrid QM/MM method seems to be one of the most promising approaches to study large molecular systems, which are often biologically oriented, but also focus the field of material science or catalysis.
In this presentation, I give an overview of our efforts to apply the QM/MM methodology implemented in the semiempirical program package VAMP to investigate microscopic details of enzyme mechanisms and protein-ligand interactions.
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