☰

Paul Tavan - Publications

Affiliations: 
Ludwig-Maximilians-University Munich, München, Bayern, Germany 
Tree Info Similar researchers PubMed Report error

57 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 Schwörer M, Wichmann C, Tavan P. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water Journal of Chemical Physics. 144: 114504-114504. PMID 27004884 DOI: 10.1063/1.4943972  0.429
2015 Lorenzen K, Mathias G, Tavan P. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions Journal of Chemical Physics. 143: 184114-184114. PMID 26567653 DOI: 10.1063/1.4935514  0.393
2015 Schwörer M, Lorenzen K, Mathias G, Tavan P. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations Journal of Chemical Physics. 142: 104108. PMID 25770527 DOI: 10.1063/1.4914329  0.415
2014 Lorenzen K, Wichmann C, Tavan P. Including the Dispersion Attraction into Structure-Adapted Fast Multipole Expansions for MD Simulations. Journal of Chemical Theory and Computation. 10: 3244-3259. PMID 26588294 DOI: 10.1021/Ct500319A  0.392
2014 Tröster P, Tavan P. The Microscopic Physical Cause for the Density Maximum of Liquid Water. Journal of Physical Chemistry Letters. 5: 138-142. PMID 26276193 DOI: 10.1021/Jz4023927  0.343
2014 Bauer S, Tavan P, Mathias G. Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics. Journal of Chemical Physics. 140: 104103. PMID 24628148 DOI: 10.1063/1.4867281  0.389
2014 Bauer S, Mathias G, Tavan P. Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description Journal of Chemical Physics. 140: 104102. PMID 24628147 DOI: 10.1063/1.4867280  0.356
2014 Tröster P, Lorenzen K, Tavan P. Polarizable six-point water models from computational and empirical optimization. Journal of Physical Chemistry B. 118: 1589-1602. PMID 24437570 DOI: 10.1021/Jp4125765  0.379
2014 Bauer S, Tavan P, Mathias G. Exploring Hamiltonian dielectric solvent molecular dynamics Chemical Physics Letters. 612: 20-24. DOI: 10.1016/J.Cplett.2014.07.070  0.395
2013 Tröster P, Lorenzen K, Schwörer M, Tavan P. Polarizable water models from mixed computational and empirical optimization. Journal of Physical Chemistry B. 117: 9486-9500. PMID 23844727 DOI: 10.1021/Jp404548K  0.351
2013 Schwörer M, Breitenfeld B, Tröster P, Bauer S, Lorenzen K, Tavan P, Mathias G. Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations. Journal of Chemical Physics. 138: 244103-244103. PMID 23822223 DOI: 10.1063/1.4811292  0.429
2012 Lorenzen K, Schwörer M, Tröster P, Mates S, Tavan P. Optimizing the Accuracy and Efficiency of Fast Hierarchical Multipole Expansions for MD Simulations. Journal of Chemical Theory and Computation. 8: 3628-3636. PMID 26593008 DOI: 10.1021/Ct300080N  0.334
2012 Schmidt M, Tavan P. Electronic excitations in long polyenes revisited. Journal of Chemical Physics. 136: 124309-124309. PMID 22462859 DOI: 10.1063/1.3696880  0.304
2012 VandeVondele J, Tröster P, Tavan P, Mathias G. Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamics. Journal of Physical Chemistry A. 116: 2466-2474. PMID 22352866 DOI: 10.1021/Jp211783Z  0.389
2011 Rieff B, Bauer S, Mathias G, Tavan P. DFT/MM description of flavin IR spectra in BLUF domains. Journal of Physical Chemistry B. 115: 11239-11253. PMID 21888341 DOI: 10.1021/Jp2043637  0.361
2011 Rieff B, Bauer S, Mathias G, Tavan P. IR spectra of flavins in solution: DFT/MM description of redox effects. Journal of Physical Chemistry B. 115: 2117-2123. PMID 21309580 DOI: 10.1021/Jp111334Z  0.363
2011 Rieff B, Mathias G, Bauer S, Tavan P. Density Functional Theory Combined with Molecular Mechanics: The Infrared Spectra of Flavin in Solution† Photochemistry and Photobiology. 87: 511-523. PMID 21114498 DOI: 10.1111/J.1751-1097.2010.00866.X  0.402
2010 Schropp B, Wichmann C, Tavan P. Spectroscopic polarizable force field for amide groups in polypeptides. Journal of Physical Chemistry B. 114: 6740-6750. PMID 20411916 DOI: 10.1021/Jp101358R  0.337
2010 Denschlag R, Schreier WJ, Rieff B, Schrader TE, Koller FO, Moroder L, Zinth W, Tavan P. Relaxation time prediction for a light switchable peptide by molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 12: 6204-18. PMID 20390205 DOI: 10.1039/B921803C  0.405
2010 Schropp B, Tavan P. Flexibility Does Not Change the Polarizability of Water Molecules in the Liquid Journal of Physical Chemistry B. 114: 2051-2057. PMID 20088487 DOI: 10.1021/Jp910932B  0.368
2010 Lingenheil M, Denschlag R, Tavan P. Highly polar environments catalyze the unfolding of PrP C helix 1. European Biophysics Journal. 39: 1177-1192. PMID 20049591 DOI: 10.1007/S00249-009-0570-6  0.348
2010 Tavan P, Schulten K. Evidence for a 13,14-cis cycle in bacteriorhodopsin. Biophysical Journal. 50: 81-9. PMID 19431679 DOI: 10.1016/S0006-3495(86)83441-5  0.312
2010 Tavan P, Schulten K, Oesterhelt D. The effect of protonation and electrical interactions on the stereochemistry of retinal schiff bases. Biophysical Journal. 47: 415-30. PMID 19431587 DOI: 10.1016/S0006-3495(85)83933-3  0.31
2009 Denschlag R, Lingenheil M, Tavan P, Mathias G. Simulated Solute Tempering Journal of Chemical Theory and Computation. 5: 2847-2857. PMID 26631796 DOI: 10.1021/Ct900274N  0.354
2009 Babitzki G, Denschlag R, Tavan P. Polarization Effects Stabilize Bacteriorhodopsin’s Chromophore Binding Pocket: A Molecular Dynamics Study Journal of Physical Chemistry B. 113: 10483-10495. PMID 19719289 DOI: 10.1021/Jp902428X  0.425
2009 Babitzki G, Mathias G, Tavan P. The Infrared Spectra of the Retinal Chromophore in Bacteriorhodopsin Calculated by a DFT/MM Approach Journal of Physical Chemistry B. 113: 10496-10508. PMID 19580300 DOI: 10.1021/Jp902432E  0.42
2008 Lingenheil M, Denschlag R, Reichold R, Tavan P. The "Hot-Solvent/Cold-Solute" Problem Revisited. Journal of Chemical Theory and Computation. 4: 1293-1306. PMID 26631705 DOI: 10.1021/Ct8000365  0.338
2008 Schultheis V, Reichold R, Schropp B, Tavan P. A Polarizable Force Field for Computing the Infrared Spectra of the Polypeptide Backbone Journal of Physical Chemistry B. 112: 12217-12230. PMID 18781720 DOI: 10.1021/Jp8013767  0.4
2008 Schropp B, Tavan P. The polarizability of point-polarizable water models: density functional theory/molecular mechanics results. Journal of Physical Chemistry B. 112: 6233-6240. PMID 18198859 DOI: 10.1021/Jp0757356  0.34
2008 Denschlag R, Lingenheil M, Tavan P. Efficiency reduction and pseudo-convergence in replica exchange sampling of peptide folding–unfolding equilibria Chemical Physics Letters. 458: 244-248. DOI: 10.1016/J.Cplett.2008.04.114  0.311
2007 Stork M, Tavan P. Electrostatics of proteins in dielectric solvent continua. II. First applications in molecular dynamics simulations. Journal of Chemical Physics. 126: 165106-165106. PMID 17477638 DOI: 10.1063/1.2720389  0.358
2007 Stork M, Tavan P. Electrostatics of proteins in dielectric solvent continua. I. Newton's third law marries qE forces. Journal of Chemical Physics. 126: 165105-165105. PMID 17477637 DOI: 10.1063/1.2720387  0.371
2006 Hirschberger T, Stork M, Schropp B, Winklhofer KF, Tatzelt J, Tavan P. Structural Instability of the Prion Protein upon M205S/R Mutations Revealed by Molecular Dynamics Simulations Biophysical Journal. 90: 3908-3918. PMID 16513786 DOI: 10.1529/Biophysj.105.075341  0.306
2005 Schultheis V, Hirschberger T, Carstens H, Tavan P. Extracting Markov Models of Peptide Conformational Dynamics from Simulation Data. Journal of Chemical Theory and Computation. 1: 515-526. PMID 26641671 DOI: 10.1021/Ct050020X  0.387
2005 Carstens H, Renner C, Milbradt AG, Moroder L, Tavan P. Multiple loop conformations of peptides predicted by molecular dynamics simulations are compatible with nuclear magnetic resonance Biochemistry. 44: 4829-4840. PMID 15779909 DOI: 10.1021/Bi047453R  0.339
2004 Mathias G, Tavan P. Angular resolution and range of dipole-dipole correlations in water. Journal of Chemical Physics. 120: 4393-4403. PMID 15268608 DOI: 10.1063/1.1645245  0.368
2004 Egwolf B, Tavan P. Continuum description of ionic and dielectric shielding for molecular-dynamics simulations of proteins in solution. Journal of Chemical Physics. 120: 2056-2068. PMID 15268342 DOI: 10.1063/1.1636154  0.374
2004 Schmitz M, Tavan P. Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution Journal of Chemical Physics. 121: 12247-12258. DOI: 10.1063/1.1822915  0.393
2004 Schmitz M, Tavan P. Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application Journal of Chemical Physics. 121: 12233-12246. DOI: 10.1063/1.1822914  0.412
2004 Klähn M, Mathias G, Kötting C, Nonella M, Schlitter J, Gerwert K, Tavan P. IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations Journal of Physical Chemistry A. 108: 6186-6194. DOI: 10.1021/Jp048617G  0.41
2003 Mathias G, Egwolf B, Nonella M, Tavan P. 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 Journal of Chemical Physics. 118: 10847-10860. DOI: 10.1063/1.1574774  0.377
2003 Egwolf B, Tavan P. Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins Journal of Chemical Physics. 118: 2039-2056. DOI: 10.1063/1.1532730  0.401
2003 Nonella M, Mathias G, Tavan P. Infrared spectrum of p-benzoquinone in water obtained from a QM/MM hybrid molecular dynamics simulation Journal of Physical Chemistry A. 107: 8638-8647. DOI: 10.1021/Jp027747R  0.419
2003 Nonella M, Mathias G, Eichinger M, Tavan P. Structures and vibrational frequencies of the quinones in Rb. sphaeroides derived by a combined density functional/molecular mechanics approach Journal of Physical Chemistry B. 107: 316-322. DOI: 10.1021/Jp026810+  0.317
2002 Spörlein S, Carstens H, Satzger H, Renner C, Behrendt R, Moroder L, Tavan P, Zinth W, Wachtveitl J. Ultrafast spectroscopy reveals subnanosecond peptide conformational dynamics and validates molecular dynamics simulation. Proceedings of the National Academy of Sciences of the United States of America. 99: 7998-8002. PMID 12060746 DOI: 10.1073/Pnas.122238799  0.353
2002 Strodel P, Tavan P. A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene Journal of Chemical Physics. 117: 4677-4683. DOI: 10.1063/1.1497678  0.309
2002 Strodel P, Tavan P. A revised MRCI-algorithm. I. Efficient combination of spin adaptation with individual configuration selection coupled to an effective valence-shell Hamiltonian Journal of Chemical Physics. 117: 4667-4676. DOI: 10.1063/1.1497645  0.324
1999 Eichinger M, Tavan P, Hutter J, Parrinello M. A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields Journal of Chemical Physics. 110: 10452-10467. DOI: 10.1063/1.479049  0.41
1998 Grubmüller H, Tavan P. Multiple Time Step Algorithms for Molecular Dynamics Simulations of Proteins: How Good Are They? Journal of Computational Chemistry. 19: 1534-1552. DOI: 10.1002/(Sici)1096-987X(199810)19:13<1534::Aid-Jcc10>3.0.Co;2-I  0.562
1997 Eichinger M, Grubmüller H, Heller H, Tavan P. FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations. Journal of Computational Chemistry. 18: 1729-1749. DOI: 10.1002/(Sici)1096-987X(19971115)18:14<1729::Aid-Jcc3>3.0.Co;2-M/Pdf  0.572
1996 Grubmüller H, Heymann B, Tavan P. Ligand binding: Molecular mechanics calculation of the streptavidin-biotin rupture force Science. 271: 997-999. PMID 8584939 DOI: 10.1126/Science.271.5251.997  0.525
1996 Niedermeier C, Tavan P. Fast Version of the Structure Adapted Multipole Method–Efficient Calculation of Electrostatic Forces in Protein Dynamics Molecular Simulation. 17: 57-66. DOI: 10.1080/08927029608024094  0.358
1994 Niedermeier C, Tavan P. A structure adapted multipole method for electrostatic interactions in protein dynamics Journal of Chemical Physics. 101: 734-748. DOI: 10.1063/1.468129  0.348
1994 Grubmüller H, Tavan P. Molecular dynamics of conformational substates for a simplified protein model Journal of Chemical Physics. 101: 5047-5057. DOI: 10.1063/1.467427  0.549
1990 Grossjean MF, Tavan P, Schulten KJ. Quantum chemical vibrational analysis of the chromophore of bacteriorhodopsin The Journal of Physical Chemistry. 94: 8059-8069. DOI: 10.1021/J100384A017  0.309
1989 Fahmy K, Siebert F, Großjean MF, Tavan P. Photoisomerization in bacteriorhodopsin studied by FTIR, linear dichroism and photoselection experiments combined with quantum chemical theoretical analysis Journal of Molecular Structure. 214: 257-288. DOI: 10.1016/0022-2860(89)80017-1  0.319
1988 Grossjean MF, Tavan P. Wavelength regulation in bacteriorhodopsin and halorhodopsin: A Pariser–Parr–Pople multireference double excitation configuration interaction study of retinal dyes Journal of Chemical Physics. 88: 4884-4896. DOI: 10.1063/1.454701  0.326
Show low-probability matches.