Program: Monday, March 15 2010
11:00-13:15	Registration
13:15-13:30	Welcome remarks / Agenda review
13:30-13:55	OP 1: Mazen Ahmad (Saarbruecken): Multiple mechanisms of protein- protein interaction	Abstract
13:55-14:20	OP 2: Angela Götz (Erlangen): Molecular dynamics simulations of the ß2-adrenergic receptor in complex with a peptide derived from the Gα subunit of the heterotrimeric Gs-protein	Abstract
14:20-14:45	OP 3: Carola von Deuster (Potsdam): How does the antimicrobial peptide NK-2 distinguish between procaryotic and eucaryotic membranes?	Abstract
14:45-15:10	OP 4: Madeleine Kittner (Golm): Amyloid-ß(25-35) oligomers in solution: structure and thermodynamics	Abstract
15:10-15:40	Coffee break
15:40-16:30	Plenary Lecture I Holger Gohlke (Düsseldorf): Molecular recognition properties of "general" fluorobases – Unveiling the Janus face of organic fluorine	Abstract
16:30-16:55	OP 5: Christophe Jardin (Erlangen): Elucidating the specificity of STAT proteins recognition by dual-specificity phosphatases	Abstract
16:55-17:20	OP 6: Iris Antes (Muenchen): Receptor Flexibility in Molecular Docking	Abstract
17:20-17:45	OP 7: Nadine Schaadt (Saarbruecken): Substrate Prediction of Membrane Transporter in Arabidopsis thaliana	Abstract
17:45-18:30	Annual Meeting of the MGMS-DS
18:30-22:00	Poster Session and Buffet

Program: Tuesday, March 16 2010
08:30-08:55	OP 8: Julian Fuchs (Innsbruck): Shape Description of the Minor Groove	Abstract
08:55-09:20	OP 9: Senbo Xiao (Heidelberg): Silk fiber mechanics from models at different length scales	Abstract
09:20-10:10	Plenary Lecture II David Smith (Zagreb): "Studying Enzymatic Mechanisms with QM/MM Techniques: An Application to the Dehydration of Glycerol"	Abstract
10:10-10:35	Coffee break
10:35-11:00	OP 10: Wenjin Li (Heidelberg): Mechanical Regulation on the Thiol/ disulfide Exchange: A QM/MM Study	Abstract
11:00-11:25	OP 11: Daniel Escudero (Jena): Emissive or non-emissive? Theoretical mixed methodology (TD-DFT/CASSCF) to rationalize phosphorescence rates of Ru(II) polypyridyl complexes	Abstract
11:25-11:50	OP 12: Oscar Rubio-Pons (Erlangen): Electron Injection Dynamics in Au(111)-Molecule Interfaces: A theoretical Study	Abstract
11:50-12:00	Conference Photo
12:00-13:15	Lunch break
13:20-14:10	Plenary Lecture III Dirk Zahn (Erlangen): "Understanding reaction mechanisms from transition path sampling molecular dynamics simulations"	Abstract
14:10-14:35	OP 13: Francesco Gervasio (Madrid): Free Energy methods to study complex biological phenomena.	Abstract
14:35-15:00	OP 14: Ignasi Buch (Barcelona): High-throughput all-atom molecular dynamics simulations using distributed computing	Abstract
15:00-15:25	OP 15: Sophie Weggler (Saarbruecken): Numerical simulations on reentrant condensation of proteins	Abstract
15:25-15:45	Coffee break
15:45-16:10	OP 16: Ilona Baldus (Heidelberg): The influence of mechanical stress on redox potentials in proteins	Abstract
16:10-16:35	OP 17: Pawel Rodziewicz (Erlangen): First-principles study of superhard SiNx /TiN nanocomposites	Abstract
16:35-17:00	OP 18: Susanne von Grafenstein (Innsbruck): Targeting the TrxR protein- protein interface by knowledge based virtual screening	Abstract
17:00-17:15	Poster & Lecture awards, Closing

P01	Ahmad, Mazen	Adhesive water networks facilitate binding of protein interfaces	Abstract
P02	Baldus, Ilona	The influence of mechanical stress on redox potentials in proteins	Abstract
P03	Becker, Caroline	Concoord/PBSA: Prediction of Mutational Effects on Protein-Protein Binding and Protein Stability
P04	Boegel, Horst	QSAR for the Prediction of the Basicity of Nitrogen Heterocycles	Abstract
P05	Cashman, Daniel	An Analysis of the Difference between the Generalized Born Solvent Model and the Distance Dependent Dielectric Model for Normal Mode Analysis	Abstract
P06	Dirauf, Pia	Comparative dynamics study of HIV-1 and HTLV-I proteases reveals a conserved interaction network	Abstract
P07	Exner, Thomas	QM/MM Border Region Treatment: Recent Improvements	Abstract
P08	Frank, Andrea	Chemical Shift Calculations in Priteins with a Fragment-based Quantum Chemical Approach	Abstract
P09	Grimme, Daniela	Identification of protein-protein complexes that are potentailly suited for inhibition by alpha-helix mimetics	Abstract
P10	Güloglu, Pinar	Computational Investigation of Intermolecular Interactions of Pyrene and Aminopyrene with Phenothiazine and Promazine	Abstract
P11	Horn, Anselm	Amyloid-ß42 Oligomer Structures from Fibrils: A Systematic Molecular Dynamics Study	Abstract
P12	Hutter, Michael	Classification of metabolic CYP P450 substrates: Improved sensitivity due to balanced data sets	Abstract
P13	Jardin, Christophe	Elucidating the specificity of STAT proteins recognition by dual-specificity phosphatases	Abstract
P14	Jusoh, Siti Azma	Molecular Dynamics Simulations of Polar and Charged Amino Acids in Transmembrane Domains of Envelope Gylcoproteins
P15	Kannan, Srinivasaraghavan	Application of BP-Rex MD for refinement and loop modeling of proteins in explicit solvent
P16	Karl, Jens	Development of a phospholipidosis classification model
P17	Kassler, Kristin	Computation Study of HIV-1 gp120 Antibody Recognition and Binding	Abstract
P18	Khan, Waqasuddin	Molecular and Structural Determinants of Adamantyl Susceptibility to HLA-DRs Allelic Vairants
P19	Klein, Doris Lenore	Improving protein thermostability by identifying and reinforcing structural weak spots	Abstract
P20	Kumar, Prashant	Structure based drug design of HIV protease
P21	Maatallah, Mohamed	theoretical study of aluminium hydrides
P22	Metzger, Jennifer	Classifying Membrane Exposure of Transmembrane Helices	Abstract
P23	Milicevic, Zoran	The study of the hydration of hydrophobic particles by molecular dynamics simulations
P24	Namasivayam, Vigneshwaran	Flexible Receptor Molecular Docking: Performance of molecular docking methods on physiologically important protein targets	Abstract
P25	Narzi, Daniele	Evidence for proton shuffling in a thioredoxin-like protein during catalysis
P26	Pluhackova, Kristyna	Membrane interactions with the FIS1 peptide
P27	Spaniol, Christian	Mebitoo - A bioinformatics sequence analysis tool	Abstract
P28	Strodel, Paul	Guided QSAR Model Building for Experts
P29	Uddin, Reaz	New Inhibitors of Pantothenate Synthetase from a Hierarchical Virtual Screening Campaign
P30	Uzochukwu, Ikemefuna	Predictive hepatotoxicity of drugs:data mining and modelling mix
P31	Walter, Peter	ABC database - a database for analysis of biomolecular contacts	Abstract
P32	Walther, Markus	Influence of nitrogen donor ligands on water exchange at solvated Be2+-Ions [Be(L)(H2O)3]2+	Abstract