| Publications: | | "A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water"
Magnus Schwörer, Christoph Wichmann, and Paul Tavan
J. Chem. Phys. 144, 114504 (2016). details
"Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations"
Magnus Schwörer, Christoph Wichmann, Erik Gawehn, Gerald Mathias
J. Chem. Theory Comput. 12, 992−999 (2016). details
"Including the Dispersion Attraction into Structure-Adapted Fast Multipole Expansions for MD Simulations"
Konstantin Lorenzen, Christoph Wichmann and Paul Tavan
J. Chem. Theory. Comput. 10, 3244-3259 (2014). details
"Spectroscopic polarizable force field for amide groups in polypeptides"
Bernhard Schropp, Christoph Wichmann, and Paul Tavan
J. Phys. Chem. B 114, 6740-6750 (2010). details
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