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Impressum
(c) 2002 BMO

All 37 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

"“In Silico” Phosphate Transfer: From Bulk Water to Enzymes"
Rachel Glaves, Gerald Mathias, and Dominik Marx
inSiDE, 10 (1) 40-43 (2012)
Details

"Mechanistic Insights into the Hydrolysis of a Nucleoside Triphosphate Model in Neutral and Acidic Solution"
Rachel Glaves, Gerald Mathias, and Dominik Marx
J. Am. Chem. Soc., 134 6995–7000 (2012)
Details

"Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First Principles Molecular Dynamics"
Joost VandeVondele, Philipp Tröster, Paul Tavan, and Gerald Mathias
J. Phys. Chem. A 116, 2466–2474 (2012).
Details

"Infrared spectroscopy of fluxional molecules from (ab initio) molecular dynamics: Resolving large-amplitude motion, multiple conformations, and permutational symmetries"
Gerald Mathias, Sergei D. Ivanov, Alexander Witt, Marcel D. Baer, and Dominik Marx
J. Chem. Theory Comput. 8, 224-234 (2011)
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

"Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes"
Alexander Witt, Sergei D. Ivanov, Gerald Mathias, and Dominik Marx
J. Phys. Chem. Lett. 2 1377–1381 (2011)
Details

"Generalized normal coordinates for the vibrational analysis of molecular dynamics simulations."
Gerald Mathias, Marcel D. Baer
J. Chem. Theory Comput. 7, 2028–2039 (2011)
Details

"Assigning Predissociation Infrared Spectra of Microsolvated Hydronium Cations H3O+ . (H2)n, n = 0, 1, 2, 3 by Ab Initio Molecular Dynamics."
Marcel Baer, Dominik Marx, and Gerald Mathias
ChemPhysChem 12, 1906–1915 (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

"Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations"
Marcel Baer, Dominik Marx, Gerald Mathias
Angew. Chem. Int. Ed. 49, 7346 –7349 (2010); Angew. Chemie 122, 7504–7507 (2010)
Details

"Dissecting the THz spectrum of liquid water from first principles via correlations in time and space"
Matthias Heyden, Jian Sun, Stefan Funkner, Gerald Mathias, Harald Forbert, Martina Havenith, and Dominik Marx
Proc. Natl. Acad. Sci. USA, vol. 107, p. 12068-12073 (2010)
Details

"Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues "
Sergei D. Ivanov, Oskar Asvany, Alexander Witt, Edouard Hugo, Gerald Mathias, Britta Redlich, Dominik Marx and Stephan Schlemmer
Nature Chemistry, 2, 298-302 (2010)
(not a BMO Publikation)
Details

"Efficiency of exchange schemes in replica exchange"
Martin Lingenheil, Robert Denschlag, Gerald Mathias, Paul Tavan
Chem. Phys. Lett. 478, 80–84 (2009)
Details

"Simulated solute tempering"
Robert Denschlag, Martin Lingenheil, Paul Tavan, Gerald Mathias
J. Chem. Theory Comput. 5, 28474-2857 (2009)
Details

"The infra-red spectra of the retinal chromophore in bacteriorhodopsin calculated by a DFT/MM approach"
Galina Babitzki, Gerald Mathias, Paul Tavan
J. Phys. Chem. B 113, 10496-10508 (2009).
Details

"Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin"
Marcel Baer, Gerald Mathias, I-Feng W. Kuo, Douglas J. Tobias, Christopher J. Mundy, Dominik Marx
ChemPhysChem 9, 2703-2707 (2008).
(not a BMO Publikation)
Details

"Potential Proton-Release Channels in Bacteriorhodopsin"
Alain Chaumont, Marcel Baer, Gerald Mathias, Dominik Marx
ChemPhysChem 9, 2751-2758 (2008).
(not a BMO Publikation)
Details

"Structures and spectral signatures of protonated water networks in bacteriorhodopsin"
Gerald Mathias, Dominik Marx
Proc. Natl. Acad. Sci. USA 104, 6980-6985 (2007).
(not a BMO Publikation)
Details

"Molecular dynamics simulations of proteins and peptides: Problems, achievements, and perspectives"
Paul Tavan, Heiko Carstens, and Gerald Mathias
In: Protein Folding Handbook. Part I. J. Buchner and T. Kiefhaber (Eds.), Wiley-VCH, Weinheim (2005), 1170-1195.
Details

"IR Spectra of Phosphate Ions in Aqueous Solution:
Predictions of a DFT/MM Approach Compared with Observations"

M Klähn, G Mathias, C Kötting, M Nonella, J Schlitter, K Gerwert, and P Tavan
J. Phys. Chem. A 108, 6186-6194 (2004).
Details

"Elektrostatische Wechselwirkungen in komplexen Flüssigkeiten und ihre Beschreibung mit Molekulardynamiksimulationen"
Gerald Mathias
Doktorarbeit, Fakulät für Physik, LMU München
Details

"Angular resolution and range of dipole-dipole correlations in water"
Gerald Mathias and Paul Tavan
J. Chem. Phys. 120, 4393-4403 (2004)
Details

"The Infrared Spectrum of p-Benzoquinone in Water Obtained from a Hybrid Molecular Dynamics Simulation"
Marco Nonella, Gerald Mathias, Paul Tavan
J. Phys. Chem. A 107, 8638 - 8647 (2003)
Details

"Deactivation of Rhodopsin in the transition from the signaling state Meta II to Meta III involves a thermal isomerization of the retinal chromophore C=N double bond"
R. Vogel, F. Siebert, G. Mathias, P. Tavan, G. Fan, and M. Sheves
Biochemistry 42, 9863-9874 (2003)
Details

"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 "
G. Mathias, B. Egwolf, M. Nonella, and P. Tavan
J. Chem. Phys. 118, 10847-10860 (2003)
Details

"Structures and vibrational frequencies of the quinones in Rb. Sphaeroides derived by a combined density functional / molecular mechanics approach."
M. Nonella, G. Mathias, M. Eichinger, and P. Tavan
J. Phys. Chem. B 107: 316-322 (2003)
Details


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Letzte Änderung: 2016-09-01 03:17
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