Publications by authors named "Paul Tavan"

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A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.
Magnus Schwörer, Christoph Wichmann, Paul Tavan

J Chem Phys· March 2016

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Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions.
Konstantin Lorenzen, Gerald Mathias, Paul Tavan

J Chem Phys· November 2015

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Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations.
Magnus Schwörer, Konstantin Lorenzen, Gerald Mathias, Paul Tavan

J Chem Phys· March 2015

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Including the Dispersion Attraction into Structure-Adapted Fast Multipole Expansions for MD Simulations.
Konstantin Lorenzen, Christoph Wichmann, Paul Tavan

J Chem Theory Comput· August 2014

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Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.
Sebastian Bauer, Gerald Mathias, Paul Tavan

J Chem Phys· March 2014

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Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics.
Sebastian Bauer, Paul Tavan, Gerald Mathias

J Chem Phys· March 2014

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Polarizable six-point water models from computational and empirical optimization.
Philipp Tröster, Konstantin Lorenzen, Paul Tavan

J Phys Chem B· February 2014

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Piperazine derivatives inhibit PrP/PrP(res) propagation in vitro and in vivo.
Fabienne Leidel, Martin Eiden, Markus Geissen, Thomas Hirschberger, Paul Tavan

Biochem Biophys Res Commun· February 2014

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The Microscopic Physical Cause for the Density Maximum of Liquid Water.
Philipp Tröster, Paul Tavan

J Phys Chem Lett· January 2014

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Polarizable water models from mixed computational and empirical optimization.
Philipp Tröster, Konstantin Lorenzen, Magnus Schwörer, Paul Tavan

J Phys Chem B· August 2013

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Anle138b: a novel oligomer modulator for disease-modifying therapy of neurodegenerative diseases such as prion and Parkinson's disease.
Jens Wagner, Sergey Ryazanov, Andrei Leonov, Johannes Levin, Song Shi, Paul Tavan

Acta Neuropathol· June 2013

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Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations.
Magnus Schwörer, Benedikt Breitenfeld, Philipp Tröster, Sebastian Bauer, Konstantin Lorenzen, Paul Tavan

J Chem Phys· June 2013

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Optimizing the Accuracy and Efficiency of Fast Hierarchical Multipole Expansions for MD Simulations.
Konstantin Lorenzen, Magnus Schwörer, Philipp Tröster, Simon Mates, Paul Tavan

J Chem Theory Comput· October 2012

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Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamics.
Joost VandeVondele, Philipp Tröster, Paul Tavan, Gerald Mathias

J Phys Chem A· March 2012

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Electronic excitations in long polyenes revisited.
Maximilian Schmidt, Paul Tavan

J Chem Phys· March 2012

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Diphenylpyrazole-derived compounds increase survival time of mice after prion infection.
Fabienne Leidel, Martin Eiden, Markus Geissen, Hans A Kretzschmar, Armin Giese, Paul Tavan

Antimicrob Agents Chemother· October 2011

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From high-throughput cell culture screening to mouse model: identification of new inhibitor classes against prion disease.
Markus Geissen, Fabienne Leidel, Martin Eiden, Thomas Hirschberger, Christine Fast, Paul Tavan

ChemMedChem· October 2011

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Density functional theory combined with molecular mechanics: the infrared spectra of flavin in solution.
Benjamin Rieff, Gerald Mathias, Sebastian Bauer, Paul Tavan

Photochem Photobiol· September 2011

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DFT/MM description of flavin IR spectra in BLUF domains.
Benjamin Rieff, Sebastian Bauer, Gerald Mathias, Paul Tavan

J Phys Chem B· September 2011

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IR spectra of flavins in solution: DFT/MM description of redox effects.
Benjamin Rieff, Sebastian Bauer, Gerald Mathias, Paul Tavan

J Phys Chem B· March 2011

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Highly polar environments catalyze the unfolding of PrP C helix 1.
Martin Lingenheil, Robert Denschlag, Paul Tavan

Eur Biophys J· July 2010

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Relaxation time prediction for a light switchable peptide by molecular dynamics.
Robert Denschlag, Wolfgang J Schreier, Benjamin Rieff, Tobias E Schrader, Florian O Koller, Paul Tavan

Phys Chem Chem Phys· June 2010

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Spectroscopic polarizable force field for amide groups in polypeptides.
Bernhard Schropp, Christoph Wichmann, Paul Tavan

J Phys Chem B· May 2010

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Flexibility does not change the polarizability of water molecules in the liquid.
Bernhard Schropp, Paul Tavan

J Phys Chem B· February 2010

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Simulated Solute Tempering.
Robert Denschlag, Martin Lingenheil, Paul Tavan, Gerald Mathias

J Chem Theory Comput· October 2009

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