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Theoretical Chemistry

Part of the research area Chemical Sciences

Latest publications

Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
Francesco Manzoni, Jon Uranga, Samuel Genheden, Ulf Ryde
Journal of Chemical Information and Modeling, Journal article 2017
Journal article

On the formation of a side product with hexahydroaporphine-like structure in the Grewe cyclization of dextromethorphan
Qiao Zhao, Kai Zhao, Sheng ying Wu, Bo xue Tian, Leif A Eriksson et al.
Research on Chemical Intermediates, Journal article 2017
Journal article

Effect of solvent model when probing protein dynamics with molecular dynamics
Samuel Genheden
Journal of Molecular Graphics and Modelling, Journal article 2017
Journal article

All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
Samuel Genheden, Jonathan W. Essex
Journal of Computer-Aided Molecular Design, Journal article 2016
Journal article

Targeting cancer using KAT inhibitors to mimic lethal knockouts.
James A L Brown, Emer Bourke, Leif A Eriksson, Michael J Kerin
Biochemical Society transactions, Review article 2016
Review article

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