| Recent Publications: | | "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
"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
"Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction-Field Method for the Solvation Free Energies of Amino Acid Side-Chain Analogs"
Martin Zachmann, Gerald Mathias, Iris Antes
ChemPhysChem16(2015)1739-1749 details
"Modeling Biomolecular Solvation Effects by Hybrid QM/MM Methods"
Magnus Schwörer, Gerald Mathias
Computational Trends in Solvation and Transport in Liquids edited by Godehard Sutmann, Johannes Grotendorst, Gerhard Gompper, Dominik Marx; ISBN 978-3-95806-030-2; Schriften des Forschungszentrums Jülich, IAS Series 28, 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
"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
"Coupling DFT to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations"
Magnus Schwörer, Benedikt Breitenfeld, Philipp Tröster, Sebastian Bauer, Konstantin Lorenzen, Paul Tavan, and Gerald Mathias
J. Chem. Phys. 138, 244103 (2013) details
"Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water"
Matthias Heyden, Jian Sun, Harald Forbert, Gerald Mathias, Martina Havenith, and Dominik Marx
J. Phys. Chem. Lett., 2012, 2135-2140 details
alle 37 Publikationen |
