Evening Session

• H. Zipse, LMU München
  Welcome address

• W. Thiel, MPI Mülheim
  "Methodological Aspects of Modeling Chemical and Biological Reactivity"

Session I: Biomolecular Simulation I (chair: W.Thiel)

• IL01

  G. Groenhof, Max-Planck-Institut für biophysikalische Chemie
  "Computer simulations of photobiological processes: the effect of the protein environment"
  

• IL02

  G. M. Ullmann, University of Bayreuth
  "Simulation of Charge Transfer Processes in Biological Molecules using a Microstate Description"
  

• IL03

  U. D. Priyakumar, International Institute of Information Technology (IIIT)
  "Stability and Hierarchical Unfolding Pathways of Hyperthermophilic Proteins and their DNA Complexes"
  

Session II: Biomolecular Simulation II (chair: H. Gohlke)

• IL04

  E. Bombarda, University of Bayreuth
  "pH-dependendt pK_a Values in Proteins - A Theoretical Analysis of Protonation Energies with Practical Consequences for Enzymatic Reactions"

• IL05

  A. Mitra^*, Center for Computational Natural Sciences and Bioinformatics
  "Computational Simulation of the Functional Dynamics of add A-Riboswitch"
  

Session III: Quantitative Aspects of Catalytic Processes I (chair: P. Venuvanalingam)

• IL06

  F. Neese, University of Bonn,
  "Insight into the reactivity of nonheme iron enzymes from a combination of theory and experiment"
  

• IL07

  P. Comba, Universität Heidelberg
  "The determination of molecular structures and properties by the combination of EPR spectroscopy with computational chemistry"
  

Session IV: Reactivity in small (and not so small) molecular systems (chair: G. Frenking)

• IL08

  C. Ochsenfeld, Universität Tübingen
  "Intermolecular Interactions in Large Molecular Systems - A Challenge for Quantum Chemistry"
  

• IL09

  N. Sathyamurthy, IISER Mohali
  "Stacking and Spreading Interaction in N-Heteroaromatic Systems"
  

• IL10

  P. Venuvanalingam, School of Chemistry, Bharathidasan University, Tiruchirapalli - 620024,Tamilnadu, India
  "Modeling Ring cleavage reactions : A computational Experience"
  

Poster Session

Session V: Biological QSAR (chair: C. H. Suresh)

• IL11

  I. Antes, Technical University of Munich
  "Efficient sampling and scoring algorithms for protein and drug design"
  

• IL12

  K. Roy, Jadavpur University
  "On two novel parameters for validation of predictive QSAR models"
  

Session VI: Methods in Drug Design (chair: G. M. Ullmann)

• IL13

  H. Gohlke, Heinrich-Heine-Universität
  "Knowledge-driven approach for modulating protein-protein interactions with small molecules"
  

• IL14

  M. Zacharias, TU München,
  "Efficient modeling of conformational changes during association and structure formation of biomolecules"
  

• IL15

  G. Klebe, University of Marburg
  "Protein-Ligand Interactions: Is Perfect Complementarity Really All?"
  

Session VII: Chemical QSAR (chair: R. B. Sunoj)

• IL16

  C. H. Suresh, National Institute for Interdisciplinary Science and Technology (CSIR)
  "Use of Molecular Electrostatic Potential - A Tutorial"
  

Session VIII: Molecular bonding (chair: P. Schreiner)

• IL17

  P. K. Chattaraj, Indian Institute of Technology
  "Bonding, Reactivity, Aromaticity and Toxicity: A Conceptual DFT Approach"
  

• IL18

  G. Frenking, Philipps-Universität
  "The Chemistry of Divalent Carbon(0) Compounds and Heavier Homologues - A Challenge for Experiment"
  

• IL19

  S. Pal, National Chemical Laboratory
  "Computational study of electronic and hydrogen storage properties of doped MgH₂"
  

• IL20

  P. V. Bharatam, National Institute of Pharmaceutical Education and Research (NIPER)
  "Quantum Chemical Identification of Novel ⊕N(←L)₂ Species with Two Lone Pairs on Nitrogen - Examples from Anti-diabetic and Anti-malarial Agents"
  

Session IX: Quantitative Aspects of Catalytic Processes II (chair: H. Zipse)

• IL21

  R. B. Sunoj, Indian Institute of Technology Bombay
  "The Role of Explicit Solvent Molecules in Transition States of Stereoselective Organic Reactions"
  

• IL22

  P. Schreiner, Justus-Liebig-Universität Giessen
  "(Thio)urea organocatalysis - A Tutorial"
  

Poster award session (chair: G. N. Sastry)

Session - "Joint Graduate Education Programs"

• G. N. Sastry, IICT Hyderabad
• P. Hilgers, Univ. Regensburg