HOME- R&D
- Bryn Mawr Conference
- Hyderabad Conference
- Workshops & Training
- Program
- Drug Discovery Innovation
- Proteins
- Quantum Biochemistry
- Abstracts
- Speakers
- Bryce, R
- Curioni, A
- Friesner, R
- Gao, J
- Lanig, H
- Merz, K
- Monard, G
- Mulholland, A
- Peters, M
- Raha, K
- Rajamani, R
- Roethlisberger, U
- Tavan, P
- Westerhoff, L
- Williams, I
- York, D
- Yu, N
- Screening
- Web Services
- Pharmacophores
- Graph Mining
- Nanotech
- Membranes & Ion Channels
- Exhibition
- Registration
- Jobs
- Contact
- Schedule
|
|
|
|
|
|
|
| Paul Tavan, University of Munich |
|
Curriculum vitae of Prof. Dr. Paul Tavan
Theoretische Biophysik
Department für Physik, LMU München
1949 Born 22. February in Würzburg, Germany.
1968 Abitur, Wirsberg-Gymnasium, Würzburg
1968-74 Studies of Physics, University of Würzburg, scholarship from the state of Bavaria
1974 Diploma in Physics.
PhD-Scholarship from the Max-Planck-Society
1974-78 Max-Planck-Institute for Biophysical Chemistry, Göttingen,
1978 PhD, University of Göttingen
1978-79 Postdoc at the MPI for Biophysical Chemistry, Göttingen.
1979-81 Scientific assistant at the Institute for Physical Chemistry and Quantum-chemistry, FU Berlin
1981-82 Otto-Hahn fellow in the group of Ben Widom at the Cornell University, Ithaca, NY, USA.
1982-88 Scientific assistant at the Institute for Theoretical Physics of the Technical University of Munich (TUM)
1988 Habilitation in the field of Theoretical Physics at the TUM
1988-92 Build-up of a research group for Theoretical Biophysics at the TUM
1993 Professor for Theoretical Biophysics at the Ludwig-Maximilians-University of Munich
|
|
On the art of computing the IR spectra of solute molecules embedded in complex and polar solvents such as water or proteins
Paul Tavan, BioMolekulare Optik, Department für Physik, LMU, Oettingenstr. 67, D-80538 München, Germany
Infrared (IR) spectroscopy is a most important technique for identifying compounds and monitoring their reactions in (bio-)chemistry. Usually spectra are obtained from condensed phase samples containing molecules embedded in solvents of varying polarity or in complex and polar protein environments. Upon transfer from the gas phase to the condensed phase, the vibrational frequencies may become sizeably shifted and the lines inhomogeneuosly broadened.
For molecules comprising up to about 100 atoms accurate computations of their gas-phase IR spectra were enabled by the development and wide-spread accessibility of density functional theory (DFT) about one decade ago. Concerning molecules in condensed phase, however, the art of accurately computing the IR spectra is an ongoing development, whose computational basis is provided by hybrid methods combining DFT descriptions of molecules with molecular mechanics models of their condensed phase environment. The talk will review the involved physics, the achievements, and the perspectives of this development.
Literature:
1. Eichinger, M, P Tavan, J Hutter, and M Parrinello (1999). A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields. J. Chem. Phys. 110, 10452-10467.
2. Nonella, M, G Mathias, M Eichinger, and P Tavan (2003). Structures and vibrational frequencies of the quinones in Rb. Sphaeroides derived by a combined density functional / molecular mechanics approach. J. Phys. Chem. B 107, 316-322.
3. Nonella, M, G Mathias, and P Tavan (2003). The infrared spectrum of p-benzoquinone in water obtained from a QM/MM hybrid molecular dynamics simulation. J. Phys. Chem. A 107, 8638-8647.
4. Klähn, M, G Mathias, C Kötting, M Nonella, J Schlitter, K Gerwert, and P Tavan (2004). IR Spectra of phosphate ions in solution: Predictions of a QM/MM approach compared with observations. J. Phys. Chem. A 108, 6186-6194.
5. Schmitz, M and P Tavan (2004). Vibrational spectra from atomic fluctuations in dynamics simulations: I. Theory, limitations, and a sample application. J. Chem. Phys. 121, 12233-12246.
6. Schmitz, M and P Tavan (2004). Vibrational spectra from atomic fluctuations in dynamics simulations: II. Fluctuations of vibrational lines at femtosecond time-resolution. J. Chem. Phys. 121, 12247-12258.
|
|
|
|
|
|
|
|
|
