A polarisable multipolar force field for peptides based on kriging : towards application in protein crystallography and enzymatic reactions
Molecular dynamics (MD) simulations enable the prediction of structure and function of biomacromolecules. For example, the activity of small drug molecules can be ranked by molecular docking thereby reducing the number of candidates. To date, several popular empirical force fields are available for...
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University of Manchester
2012
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.566534 |