München 2004 – scientific programme

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SYND: Nonequilibrium Dynamics of Biomolecules

SYND 2: Sitzung 2

SYND 2.1: Invited Talk

Thursday, March 25, 2004, 16:30–17:00, HS 332

TDDFT/MM Simulations of Photoactive Proteins — •Ursula Roethlisberger — Institute of Molecular and Biological Chemistry, EPFL, 1015 Lausanne, Switzerland

We use a hierarchical mixed quantum mechanical/ molecular mechanical (QM/MM) simulations to study photoreactions in biological systems. In this approach, the photoactive component is treated at the level of gradient-corrected time-dependent density functional theory (TDDFT) whereas the surrounding biomolecule and the solvent is described via an empirical force field. We will present results related to the photoisomerization in bovine rhodopsin and photoactive yellow protein.