Energies along a surface hopping MD trajectory of adenine after photoexcitation: relaxation to the ground state via a conical intersection. See J. Phys. Chem. A 2008, 112, 6859.
Excited-state dynamics and conical intersections in solvated DNA oligomers. Left: DNA single strand; right: DNA double strand. See Angew. Chem. Int. Ed. 2011, 50, 6864.
A lipase mutant, created by directed evolution, with dramatically increased enantioselectivity, which could be rationalized by MD simulations. See ChemBioChem 2007, 8, 106; 2004, 5, 214.
Steric changes in the environment of the tetrahedral intermediate caused by the two mutations that are crucial for the enantioselectivity of the lipase. See ChemBioChem 2007, 8, 106; 2004, 5, 214.
Our research team in June 2014
Bild durch anklicken vergrößern, anschließend ist Durchblättern möglich
Our research team in June 2013
Our research team in March 2011
Our research team in April 2009
Project: RUB Solvation Science
Computer Center
Measured (HITRAN) and computed (TROVE) rovibrational spectra of ammonia. See J. Phys. Chem. A 2009, 113, 11845.
Aldehyde oxidoreductase solvated in water. See J. Am. Chem. Soc. 2009, 131, 4628.
Alternative reaction mechanisms for aldehyde oxidoreductase. See J. Am. Chem. Soc. 2009, 131, 4628.
Elektrostatic potential in the most stable (left) and the reactive Tautomer (right) of xanthin. See J. Am. Chem. Soc. 2009, 131, 14885.
Energies along a surface hopping MD trajectory of adenine after photoexcitation: relaxation to the ground state via a conical intersection. See J. Phys. Chem. A 2008, 112, 6859.
Excited-state dynamics and conical intersections in solvated DNA oligomers. Left: DNA single strand; right: DNA double strand. See Angew. Chem. Int. Ed. 2011, 50, 6864.
A lipase mutant, created by directed evolution, with dramatically increased enantioselectivity, which could be rationalized by MD simulations. See ChemBioChem 2007, 8, 106; 2004, 5, 214.
Steric changes in the environment of the tetrahedral intermediate caused by the two mutations that are crucial for the enantioselectivity of the lipase. See ChemBioChem 2007, 8, 106; 2004, 5, 214.
