AG Tavan - Projects

LMU München
Fakultät für Physik



(c) 2002 BMO

QM/MM hybrid descriptions of solutes in complex solvents
(Virtual Single Molecule Spectroscopy in Condensed Phase)

The program CPMD, which implements density functional theory and is well-suited for the use of parallel computers, has been combined with our parallelized molecular mechanics (MM) program [Eichinger 1999a, 1999b] and now allows a highly precise calculation of vibrational spectra of molecules embedded in complex solvents. To compute also UV-VIS spectra and photochemical processes in solution we want to interface also our recently developed OM2/MRCI program with the MM program package.

Previous coworkers:  Paul Tavan
Paul Strodel
Magnus Schwörer
Bernhard Schropp
Matthias Schmitz
Benjamin Rieff
Gerald Mathias
Markus Eichinger
Galina Babizki

Publications:  "A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water"
Magnus Schwörer, Christoph Wichmann, and Paul Tavan
J. Chem. Phys. 144, 114504 (2016).

"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).

"Including the Dispersion Attraction into Structure-Adapted Fast Multipole Expansions for MD Simulations"
Konstantin Lorenzen, Christoph Wichmann and Paul Tavan
J. Chem. Theory. Comput. 10, 3244-3259 (2014).

"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).

"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).

"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).

"Spectroscopic polarizable force field for amide groups in polypeptides"
Bernhard Schropp, Christoph Wichmann, and Paul Tavan
J. Phys. Chem. B 114, 6740-6750 (2010).

"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).

"The polarizability of point-polarizable water models: DFT/MM results"
Bernhard Schropp and Paul Tavan
J. Phys. Chem. B 112, 6233-6240 (2008)

"Light triggered β-hairpin folding and unfolding"
T. E. Schrader, W. J. Schreier, T. Cordes, F. O. Koller, G. Babitzki, R. Denschlag, C. Renner, S.-L. Dong, M. Löweneck, L. Moroder, P. Tavan, and W. Zinth
Proc. Natl. Acad. Sci. USA 104 (2007) 15729-15734.

"On the art of computing the IR spectra of molecules in condensed phase. "
Matthias Schmitz and Paul Tavan
In: Modern methods for theoretical physical chemistry of biopolymers.E.B. Starikov, S. Tanaka, J.P. Lewis (Eds.).Chapter 8, pp. 157-177 (Elsevier, Amsterdam, 2006).

"Vibrational spectra from atomic fluctuations in dynamics simulations: II. Solvent-induced frequency fluctuations at femtosecond time-resolution"
Matthias Schmitz and Paul Tavan
J. Chem. Phys. 121, 12247-12258 (2004)

"Entwicklung, Anwendung und Vergleich von Methoden zur Berechnung von Infrarotspektren einzelner Moleküle in polaren Lösungsmitteln"
Matthias Schmitz
Doktorarbeit, Fakultät für Physik, LMU

"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).

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

"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)

"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)

"Berechnung molekularer Eigenschaften in komplexer Lösungsmittelumgebung: Dichtefunktionaltheorie kombiniert mit einem Molekularmechanik-Kraftfeld"
M. Eichinger
Doktorarbeit, Institut für Medizinische Optik der LMU, Fakultät für Physik, LMU München

"A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields"
M. Eichinger, P. Tavan, J. Hutter und M. Parrinello
J. Chem. Phys. 110: 10452-10467 (1999)

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Letzte Änderung: 2024-06-17 19:32