Force-Field Development

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The accuracy of moelcular dynamics (MD) simulations is determined by the underlying empirical force field. A classical force field involves hundreds of parameters which need to be chosen such as to approximate the true Hamiltonian of the system. Parametrization is typically based on properties calculated using higher-level theoretical approaches and/or fitting to experimentally accessible properties. For the majority of biomolecules such as proteins, DNA, lipids, and sugars only a relatively small number of building blocks is required which makes parametrization and validation straightforward. However, the situation is different for small organic molecules. Due to the sheer size of chemical space coupled with a lack of experimental data for individual compounds, the fast and accurate parametrization of interaction functions for small organic molecules constitutes a long-standing problem in MD, in particular with respect to partial charges. Improving the accuracy and efficiency of the parametrization of organic molecules is therefore crucial to take advantage of the strengths of MD simulations for computer-aided drug design, cheminformatics as well as environmental chemistry. Our research aims at fundamental improvements in speed and accuracy of the parametrization process.





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Sat Jun 24 22:32:41 CEST 2017
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