Program: Monday, March 12th 2012
11:30-14:00	Registration
14:00-14:15	Welcome remarks / Agenda review
14:15-15:15	Plenary Lecture I: Peter Comba Structure and function. Fundamental principles and case studies with transition metal compounds	Abstract
15:15-15:40	L1: Prakash C. Rathi (Düsseldorf) Understanding the thermostabilization of citrate synthase using Constraint Network Analysis	Abstract
15:40-16:05	L2: Susann Vorberg (Frankfurt) Sodium Dependent Glucose Transporter (SGLT) 1 / 2 - Elucidating Inhibitor SAR and Selectivity using Homology Modelling and 3D QSAR Studies	Abstract
16:05-16:30	L3: Ashwani Sharma (Erlangen) Assessment of Protein-Ligand binding affinity with Molecular docking approach and Application	Abstract
16:30-16:50	Coffee break
16:50-17:15	L4: Elke Sponsel (Erlangen) Micelle/water partition coefficients using COSMO-RS: Conformational Study	Abstract
17:15-17:40	L5: Ahmed El Kerdawy (Erlangen) Predicting the sites and energies of non-covalent intermolecular interactions using local properties	Abstract
17:45-18:45	Annual Meeting of the MGMS-DS
19:30	Buffet - Dinner

Program: Tuesday, March 13th 2012
08:30-08:55	L6: Anna Gogolinska (Toruń) Interactions of antibodies with selected antigens – computational modeling	Abstract
08:55-09:20	L7: Roland G. Huber (Innsbruck) Calculating Hydration Entropy of Ionic Systems from MD Trajetories	Abstract
09:20-09:45	L8: Sabine Schweizer (Freising) Structural Basis of Drug Resistance in Hepatitis C Viral NS3/4A Serine Protease	Abstract
09:45-10:10	L9: Felix Rausch (Halle) Protein Modeling and Molecular Dynamic Studies of two new Surfactant Proteins	Abstract
10:10-10:35	L10: Patrick Duchstein (Erlangen) Disaccharides mediate the interplay between collagen and carbonate ions in biomineralization processes	Abstract
10:35-11:00	Coffee break & Conference photo
11:00-12:00	Plenary Lecture II: Francesco Luigi Gervasio Prediciting binding kinetics and free energy profiles of drug receptor complexes from all-atom simulations	Abstract
12:00-13:30	Lunch
13:30-14:30	Poster Session I
14:30-14:55	E1: Ute Seidel, Cepos InSilico GmbH, Erlangen Cepos InSilico SAR System - CeSAR	Abstract
14:55-15:20	E2: Johann Carlsson, Accelrys Ltd, Cambridge Modeling of defective graphene to investigate the effects of grain boundaries and oxidation	Abstract
15:20-15:45	E3: Guido Kirsten, Chemical Computing Group, Köln MOE: New Features that Enhance the Drug Design Process	Abstract
15:45-16:10	E4: Alexander Kos, AKos GmbH, Steinen Workflow Applications	Abstract
16:10-16:30	Coffee break
16:30-16:55	L11: Jarmila Husby (London) MD studies of the STAT3:DNA complex: STAT3 mutations and protein-DNA recognition	Abstract
16:55-17:20	L12: Karolina Mikulska (Toruń) Steered MD (and AFM) study of neuronal protein neurexin	Abstract
17:20-17:45	L13: Maxim Tafipolsky (Würzburg) Intermolecular Force Field Parameterization from First Principles	Abstract
18:30	Bierkeller

Program: Wednesday, March 14th 2012
08:30-08:55	L14: Andrea Frank (Konstanz) Towards Quantum Chemical NMR Chemical Shifts of Proteins 2: Level of Theory, Basis Set, and Solvents Model Dependence	Abstract
08:55-09:20	L15: Oliver Krahe (Mülheim a. d. Ruhr) Interplay of theory and spectroscopy: Study of an FeV-nitride complex and its photolytic formation	Abstract
09:20-09:45	L16: Albert Poater (Girona) (De)Activation of olefin metathesis catalysts	Abstract
09:45-10:15	Coffee break
10:15-11:15	Poster Session II
11:15-11:40	L17: Pavlo O. Dral (Erlangen) Application of Semiempirical UNO–CI and CI Methods in Nanoelectronics	Abstract
11:40-12:05	L18: Thomas Steinbrecher (Karlsruhe) Non-adiabatic QM/MM Simulations of Fast Charge Transfer in E. Coli DNA Photolyase	Abstract
12:05-12:30	L19: Jochen Heil (Dortmund) The EC-RISM quantum solvation model for predicting tautomer ratios	Abstract
12:30-14:00	Lunch
14:00-15:00	Plenary Lecture III: Tim Clark If you don`t try, you`ll never know	Abstract
15:00	Poster & Lecture awards, Closing

Poster Session I Tuesday, 13th March, 13:30-14:30
P01	Nursel Acar (Bornova)	Cu Ion Binding of MXCCX Peptide: A DFT Study	Abstract
P02	Akin Azizoğlu (Balikesir)	Computational Study on the Isomerization of Silacyclopropylidenoid Structures to Silaallenes	Abstract
P03	Frank Beierlein (Erlangen)	Predicting the Effects of Base-Pair Mutations in DNA-Protein Complexes by Thermodynamic Integratio	Abstract
P04	Sebastian Breuer (Köln)	Predicting Molecular Self Organisation in Sugar Based Liquid Crystals Using Grid Computing Facilities	Abstract
P05	Zlatko Brkljača (Erlangen)	Calculation of the CD spectrum of a peptide from its conformational phase space	Abstract
P06	Johan M. Carlsson (Cambridge)	Theory and hierachical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene	Abstract
P07	Emanuele Ciglia (Düsseldorf)	Inhibiting protein-protein interactions in HSP90 dimerization as a novel approach for targeting cancer	Abstract
P08	Patrick Duchstein (Erlangen)	Disaccharides mediate the interplay between collagen and carbonate ions in biomineralization processes	Abstract
P09	Evgenia V. Dueva (Moscow)	Molecular design of fusion inhibitors for flaviviruses	Abstract
P10	Christina Ebensperger (Erlangen)	Modification of NiO(111) surfaces by hydroxylation and carbonate formation	Abstract
P11	Philipp Ectors (Erlangen)	Nucleation of molecular crystals	Abstract
P12	Ahmed El Kerdawy (Erlangen)	Predicting the Sites and Energies of Non-Covalent Intermolecular Interactions Using Local Properties	Abstract
P13	Julian E. Fuchs (Innsbruck)	Local Dynamics in Protease Recognition	Abstract
P14	Jakub Goclon (Erlangen)	Interaction of Hydrogen with the ZnO(10-10) Surface	Abstract
P15	Susanne von Grafenstein (Innsbruck)	Impact of Tetramerization on Neuraminidase Dynamics and Binding Site Conformations	Abstract
P16	Elke Haensele (Portsmouth)	The necessity of long-term molecular dynamics simulations: Deamino-oxytocin - novel conformational insights	Abstract
P17	Jochen Heil (Dortmund)	Computationally efficient and accurate 3D-RISM calculations	Abstract
P18	Stefan Henrich (Heidelberg)	Comparative computational analysis of enzyme allosteric sites and the bindig of allosteric effectors	Abstract
P19	Roland G. Huber (Innsbruck)	Molecular Dynamics Investigation of Cooperative Binding Within the KIX Domain	Abstract
P20	Christoph Jäger (Erlangen)	Very large scale Semi-empirical MO-Calculations on SAM-OFETs	Abstract
P21	Christophe Jardin (Erlangen)	Protein-Protein Docking: The Scoring Problem Addressed by Concepts of Information Theory	Abstract
P22	Anna Kahler (Erlangen)	How Quartenary Strucure Influences the Conformation of Fibrillar Aβ-Oligomers	Abstract
P23	Kristin Kassler (Erlangen)	One Interface - Two Perspectives: Exploration of the HIV-1 gp120 - CD4 Interaction	Abstract
Please remember to remove your poster on Tuesday`s evening!
Poster Session II Wednesday, 14th March, 10:15-11:15
P01	Nursel Acar (Bornova)	Investigation of Complex Formation between Pyrene and Selected Drug Molecules by Spectroscopic and Semiempirical Methods	Abstract
P02	Katharina Kopp (München)	Molecular Docking of Peptides and Small Molecules into TRAF Proteins	Abstract
P03	Sara Kramar (London)	Conformational flexibility of small molecules in different solvent environments	Abstract
P04	Andreas Krause (Erlangen)	Simulating Selfassembly	Abstract
P05	Natallia Kulik (Nove Hrady)	Structural analysis of different substrate affinity in fungal hexosaminidases	Abstract
P06	Rashmi Kumari (New Delhi)	High througput re-scoring of docking hit-list using MD Simulation and MM/PBSA method through open source packages	Abstract
P07	Theodor Milek (Erlangen)	Molecular Modeling of ZnO Nanoparticle Nucleation: from pre-nucleation clusters to functionalized particles	Abstract
P08	Zoran Miličevic (Erlangen)	Hydration of small hydrophobic objects: The effects of an electric field	Abstract
P09	Florian Mrugalla (Dortmund)	Computational analysis of ion distribution in K+ channels	Abstract
P10	Rasoul Nasiri (Tehran)	Computational Studies on Cross-Linking Process: Evidence for Multiple-Novel Reaction Pathways in Pentosidine, MODIC and GODIC Formation	Abstract
P11	Ionut Onila (Konstanz)	Guiding Protein-Ligand Docking with Different Experimental NMR-Data	Abstract
P12	Michael Margreiter (Innsbruck)	Dispersion bound aromatic dimers	Abstract
P13	Dmitriy Sharapa (Erlangen)	Charge transfer in Fe-intercalated SWCNT	Abstract
P14	Tatyana Shubina (Erlangen)	Binding of small molecules to Metalloporphyrins	Abstract
P15	Dhiraj Sinha (Nove Hrady)	In silico characterization of the motorsubunit of e.coli. restriction-modification system EcoR1241	Abstract
P16	Eileen Socher (Erlangen)	Tetramer of Chimeric Aβ-IgNARs as a Model for Amyloid-β Oligomer Fromation in Alzheimer´s Disease	Abstract
P17	Kai Stueckenschneider (Dortmund)	Adsorption of Alanine and Phenylalanine on MFI-type Zeolite: DFT Calculations and Experimental Results	Abstract
P18	Joachim D. Stump (Erlangen)	Investigating the Effect of Q27 Mutation on Receptor-binding Properties of Glycoprotein D in Herpes Simplex Virus-1	Abstract
P19	Veronika Temml (Prague)	Pharmacophore Modeling of Cyclooxygenase-2 in LigandScout and Discovery Studio - A comparison	Abstract
P20	Matthias Trautwein (Konstanz)	Fragment-based Optimization of Large System Using Quantum Mechanics	Abstract
P21	Anna Vourinen (Innsbruck)	Refinement of pharmacophore models for inhibitoin of 11β-hydroxysteroid dehydrogenases, regulators of intracellular glucocorticoid concentrations	Abstract
P22	Christian R. Wick (Erlangen)	Prolyl-hydroxylase domain containing protein 2: Structural insight from MD Simulations	Abstract
P23	Avik Sanyal (Heidelberg)	Developement of a Fluctating Charge Model for Transition Metal Complexes	Abstract