| Recent 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
"Linearly Scaling and Almost Hamiltonian Dielectric Continuum Molecular Dynamics Simulations through Fast Multipole Expansions"
Konstantin Lorenzen, Gerald Mathias, and Paul Tavan
J. Chem. Phys. 143, 184114 (2015). details
"Utilizing Fast Multipole Expansions for Efficient and Accurate Quantum-Classical Molecular Dynamics Simulations"
Magnus Schwörer, Konstantin Lorenzen, Gerald Mathias, and Paul Tavan
J. Chem. Phys. 142, 104108 (2015) details
"Exploring Hamiltonian Dielectric Solvent Molecular Dynamics"
S. Bauer, P. Tavan, G. Mathias
Chem. Phys. Lett. 612 20-24 (2014). 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
"Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics."
Sebastian Bauer, Paul Tavan, and Gerald Mathias
J. Chem. Phys. 140, 104103 (2014) details
"Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description."
Sebastian Bauer, Gerald Mathias, and Paul Tavan
J. Chem. Phys. 140, 104102 (2014). details
"Piperazine derivatives inhibit PrP/PrPres propagation in vitro and in vivo"
Fabienne Leidel, Martin Eiden, Markus Geissen, Thomas Hirschberger, Paul Tavan, Armin Giese, Hans A. Kretzschmar, Hermann Schätzl, and Martin H. Groschup
Biochem. Biophys. Res. Commun. 445, 23-29 (2014). details
"Polarizable Six-Point Water Models from Computational and Empirical Optimization"
Philipp Tröster, Konstantin Lorenzen, and Paul Tavan
J. Phys. Chem. B 118, 1589-1602 (2014). details
"The Microscopic Physical Cause for the Density Maximum of Liquid Water"
Philipp Tröster and Paul Tavan
J. Phys. Chem. Lett. 5, 138−142 (2014). details
alle 125 Publikationen |
