Head:  Dr. Stefan Fischer University of Heidelberg IWR, Speyrerstr. 6, room  H304 D-69115 Heidelberg Germany Tel.:  +49 (6221) 54-8879 Fax.:  +49 (6221) 54-8868 Secr.: +49 (6221) 54-8858  stefan.fischer@iwr.uni-heidelberg.de Curriculum vitae Publications Group funding

Research interests:

• Molecular motors.
  
• Structural mechanism of the Actin/Myosin motor during muscle contraction:
1. ATP-induced unbinding of myosin from actin, a.k.a. the rigor dissociation step (movies for article in PNAS, vol.108).
   
2. The recovery stroke of myosin.
   
• Mechanics of the recovery stroke (movies for article in PNAS, vol.102).
• Coupling between ATPase-activation and recovery-stroke (movies for article in Structure, vol. 15).
  
• Principal motions of the recovery-stroke (movies for article in  J.Mol.Biol., vol. 367).
3. Hydrolysis of ATP in myosin  (movies for article in Biochemistry, vol.45).
4. The power stroke of myosin.
• Actin-fibril structure and contractile regulation.
1. Structure, motion and flexibility of isolated Tropomyosin (movies for the articles in  J.Mol.Biol. vol. 395, and J.Struct.Biol. vol.170).
   

• Light-driven trans-membrane pumps.
• The chloride-pump halorhodopsin
  
1. Mechanism of the molecular valve (movies for article in Structure, vol.13).
2. Storage of the photo-energy (movies for article in J. Biol. Chem., vol.284)
   
• The proton-pump bacteriorhodopsin :
  
  1. The primary proton transfer (movies for article in Structure, vol.12).
  2. Primary proton transfer via water-B (movies  for article in  J. Phys. Chem. B, vol. 112)
     
  3. The thermal back-isomerization of retinal (movies for article in  J. Phys. Chem. B, vol.109).
  4. Water pathways across retinal in bacteriorhodopsin (movies for article in J. Membr. Biol., vol.239)
     

• Catalytic mechanism of enzymes.
  
• Protein foldase (FKBP trans-cis proline isomerase).
• Myosin catalyzed hydrolysis of ATP (movies for article in  Biochemistry, vol.45).
• Catalysis of DNA-cleavage by the EcoR5 restriction enzyme (movies for article in  Biochemistry, vol.48).
  

• Complex functional changes of protein conformations.
• The signaling switch in the Ras p21 GTPase (movies for article in Proteins, vol.59).
• Cooperative transition in hemoglobin upon oxygen binding (movies for article in PNAS, vol.108).

• Development of simulation methods.
• Molecular Kinematics of macromolecules.
• Algorithms for mapping out reaction paths:  CPR and Transition Networks
  
• Computing the free energy along reaction paths.
• Combined quantum/classical (QM/MM) calculations.

• Fast methods for the prediction of ligand-binding affinities.
• Simple accounting of solvent screening effects: NUCS. (abstract)
  
• Vibrational entropy and Poisson-Boltzmann solvation corrections. (abstract)
  
• QM/MM treatment of the ligand/protein complex. (full PDF)
  

• Motion of ligands in proteins.
• Methotrexate flip in DHFR (has a movie).
• Rotation of water in ice and BPTI (has a movie).
• Sugar transport through the maltoporin membrane-channel (movies for article in Structure, vol.10).

• Folding and unfolding simulations of proteins.
• Folding trap by a salt-bridge in Staphylococcal Nuclease (movies for article in Proteins, vol.50).
  

Publications

Teaching

Masters/PhD/Postdoc positions

• IWR
• Uni. Heidelberg