| Publications: | | "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
"DFT/MM description of flavin IR spectra in BLUF domains"
Benjamin Rieff, Sebastian Bauer, Gerald Mathias, and Paul Tavan
J. Phys. Chem. B 115, 11239-11253 (2011). details
"IR spectra of flavins in solution:
DFT/MM description of redox effects"
Benjamin Rieff, Sebastian Bauer, Gerald Mathias, and Paul Tavan
J. Phys. Chem. B 115, 2117-2123 (2011). details
"Density functional theory combined with molecular mechanics: The infrared spectra of flavin in solution."
Benjamin Rieff, Gerald Mathias, Sebastian Bauer, and Paul Tavan
Photochem. Photobiol. 87: 511-523 (2011). details
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