The “Hot-Solvent/Cold-Solute” Problem Revisited von Lingenheil, M, Denschlag, R, Reichold, R, Tavan, P

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The Infrared Spectra of the Retinal Chromophore in Bacteriorhodopsin Calculated by a DFT/MM Approach von Babitzki, G, Mathias, G, Tavan, P

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Polarization Effects Stabilize Bacteriorhodopsin’s Chromophore Binding Pocket: A Molecular Dynamics Study von Babitzki, G, Denschlag, R, Tavan, P

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A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields von Eichinger, M., Tavan, P., Hutter, J., Parrinello, M.

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FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations von Eichinger, M., Grubmüller, H., Heller, H., Tavan, P.

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Generalized radial basis function networks for classification and novelty detection: self-organization of optimal Bayesian decision von Albrecht, S., Busch, J., Kloppenburg, M., Metze, F., Tavan, P.

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Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application von Schmitz, Matthias, Tavan, Paul

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Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution von Schmitz, Matthias, Tavan, Paul

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Ligand Binding: Molecular Mechanics Calculation of the Streptavidin-Biotin Rupture Force von Grübmuller, Helmut, Heymann, Berthold, Tavan, Paul

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A Self-Organizing Network for Principal-Component Analysis von Rubner, J, Tavan, P

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IR Spectra of Phosphate Ions in Aqueous Solution:  Predictions of a DFT/MM Approach Compared with Observations von Klähn, Marco, Mathias, Gerald, Kötting, Carsten, Nonella, Marco, Schlitter, Jürgen, Gerwert, Klaus, Tavan, Paul

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Ultrafast Spectroscopy Reveals Subnanosecond Peptide Conformational Dynamics and Validates Molecular Dynamics Simulation von Spörlein, Sebastian, Carstens, Heiko, Satzger, Helmut, Renner, Christian, Behrendt, Raymond, Moroder, Luis, Tavan, Paul, Zinth, Wolfgang, Wachtveitl, Josef

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A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water von Mathias, Gerald, Egwolf, Bernhard, Nonella, Marco, Tavan, Paul

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Infrared Spectrum of p-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation von Nonella, Marco, Mathias, Gerald, Tavan, Paul

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Molecular Dynamics Simulations Indicate a Possible Role of Parallel β-Helices in Seeded Aggregation of Poly-Gln von Stork, Martina, Giese, Armin, Kretzschmar, Hans A., Tavan, Paul

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FBR: a robust method to determine the basis matrix of the Bravais lattice from oscillation images von Döhring, Klaus, Tavan, Paul

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Extracting Markov Models of Peptide Conformational Dynamics from Simulation Data von Schultheis, Verena, Hirschberger, Thomas, Carstens, Heiko, Tavan, Paul

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Angular resolution and range of dipole-dipole correlations in water von Mathias, Gerald, Tavan, Paul

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Systematic Identification of Antiprion Drugs by High-Throughput Screening Based on Scanning for Intensely Fluorescent Targets von BERTSCH, Uwe, WINKLHOFER, Konstanze F, HIRSCHBERGER, Thomas, BIESCHKE, Jan, WEBER, Petra, HARTL, F. Ulrich, TAVAN, Paul, TATZELT, Jörg, KRETZSCHMAR, Hans A, GIESE, Armin

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A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene von Strodel, Paul, Tavan, Paul

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