Program: Monday, February 25th 2013
11:30-14:00	Registration
14:00-14:15	Welcome remarks / Agenda review
14:15-14:35	L1: Christian Wick: Structural insight into the prolyl hydroxylase PHD2	Abstract
14:35-14:55	L2: Sarah Schäfer: Molecular dynamics simulation of the RNA-dependent RNA polymerase of Hepatitis C Virus	Abstract
14:55-15:15	L3: Ewa Chudyk: Extension of Specificity in the New β-Lactamases: A Combined Theoretical and Experimental Study	Abstract
15:15-16:15	Plenary Lecture I: Prof. Dr. Carsten Schmuck: Quantifying noncovalent interactions using artificial receptors as model systems	Abstract
16:15-16:35	Coffee break
16:35-16:55	L4: Dhiraj Sinha: Interdomain communication and interaction in the motor subunit of restriction modification system EcoR1241 from E. coli	Abstract
16:55-17:15	L5: Tillmann Utesch: Adsorption simulations of biomolecules on modified surfaces	Abstract
15:40-16:00	L06: Dr. Guido Capitani: Protein interface classification by evolutionary analysis	Abstract
17:45-18:45	Annual Meeting of the MGMS-DS
19:00	Buffet - Dinner

Program: Tuesday, February 26th 2013
08:30-08:50	L7: Dr. Jeremy Richardson: The Hows and Whys of Multidimensional Instantons: Tunnelling effects in gas- and condensed-phase systems	Abstract
08:50-09:10	L8: Daniel Tomazic: Towards a thermodynamically consistent, quantitatively accurate integral equation theory	Abstract
09:10-09:30	L9: Andreas Krause: Liquid-Liquid Interface in Simulation	Abstract
09:30-09:50	L10: Roland Frach: Modeling chemical reaction mechanisms in nonaqueous solution by integral equation theory	Abstract
09:50-10:10	Coffee break & Conference photo
10:10-10:30	L11: Dr. Fabian Burggraf: Electron transfer in bacterial photosynthesis: New insights from atomistic theory and simulation	Abstract
10:30-10:50	L12: Michael Limb: Application of QM/MM methods to probe HEWL reaction	Abstract
10:55-11:55	Plenary Lecture II: Prof. Dr. Susan Sinnott: Next Generation Classical Potentials for Modeling Many-Body Interactions in Materials	Abstract
11:55-13:00	Lunch
13:00-14:00	Poster Session I
14:00-14:20	L13: Dr. Grygoriy Dolgonos: Diatomic molecules encaged in fullerene C60: a high-level exploration of their energetic, structural and vibrational properties	Abstract
14:20-14:40	L14: Alexander Korotaev: Empirical electrostatic description of organic molecules with formally charged groups	Abstract
14:40-15:00	L15: Matthias Wildauer: Prediction of complexation-induced shifts of 1H NMR signals of ligands based on structures generated by MD simulations	Abstract
15:00-15:20	Coffee break
15:20-15:40	L16: Dr. Guido Kirsten: MOE: Protein Surface Patches and Properties	Abstract
17:15-17:35	L17: Dr. Po-chia Chen: Guiding MD-simulations with WAXS-spectra - Preliminary report	Abstract
16:00-16:20	L18: Dr. Björn Sommer: CELLmicrocosmos - Membrane Modeling at the Molecular and Mesoscopic Level	Abstract
16:20-16:40	L19: Dr. Serdar Durdagi: Protein-Protein Docking Analysis and Refinement of the Ubiquitin- and Tetraubiquitin-associated IkBa/NF-kB Complex	Abstract
16:40-17:40	Plenary Lecture III: Prof. Dr. Jamshed Anwar: An approach for developing simple physics-type force field models for molecular simulation	Abstract
18:00	Bierkeller

Program: Wednesday, February 27th 2013
08:30-08:50	L20: Dr. Anselm Horn: Alzheimer's Disease and Amyloid-beta Oligomers: An Endeavor in Rational Drug Design	Abstract
08:50-09:10	L21: Oleg Titov: Comparison of electrostatic approaches for halogen bonding description	Abstract
09:10-09:30	L22: Ahmed El Kerdawy: Quantum-Mechanics Based Molecular Field Analysis (QMFA)	Abstract
09:30-09:50	L23: Timo Krotzky: Efficient Comparison of Protein Binding Sites using Distance Histograms	Abstract
09:50-10:10	Coffee break
10:10-11:11	Poster Session II
11:10-11:30	L24: Ralf Kling: Revealing the selectivity determinants of ternary GPCR-complexes by homology modeling and molecular dynamics simulations	Abstract
11:30-11:50	L25: Callum Dickson: Molecular dynamics simulation of lipid membranes with AMBER and application to the study of radioimaging pharmaceuticals	Abstract
11:50-13:20	Lunch
13:20-13:40	L26: Jagmohan Saini: What determines oxazolidinone binding to the large ribosomal subunit?	Abstract
13:40-14:00	L27: Julian Fuchs: Dynamics Direct Specificity of Effector Caspases	Abstract
14:00-15:00	Plenary Lecture IV: Dr. Hans Matter: Interactions of Halogen Atoms to Protein Binding Sites and Contributions to Binding Affinity	Abstract
15:00	Poster & Lecture awards, Closing

Poster Session I Tuesday, 26th February, 13:00-14:00
P01	Nursen Azizoglu (Balikesir)	A Theoretical Study on The Structures of Monosila[5.7]n cyclacenes	Abstract
P02	ThiloBauer(Erlangen)	SAMs on α-Al2O3(0001): Chemical bonding of linker groups and thermodynamic stability of surface structures	Abstract
P03	Frank Beierlein (Erlangen)	β-Lactoglobulin at the Water-Air Interface: MD Simulations on Different Time and Length Scales	Abstract
P04	Zlatko Brkljača (Erlangen)	Benchmarking TDDFT functionals in calculations of CD spectra of flexible peptides	Abstract
P05	Vladimir Chashchikhin (Moscow)	Benchmark calculations of absorption spectra for fluorescein and related dyes in various environments	Abstract
P06	Vladimir Chashchikhin (Moscow)	Modeling of the structure and properties of amorphous layers for organic light-emitting diodes	Abstract
P07	Grygoriy Dolgonos (Kirovograd)	Diatomic molecules encaged in fullerene C60: a high-level exploration of their energetic, structural and vibrational properties	Abstract
P08	Pavlo Dral (Erlangen)	Doped Polycyclic Hydrocarbons for Nanoelectronics and Energy Conversion	Abstract
P09	Roland Frach (Dortmund)	Structure and thermodynamics of nonaqueous solvation by integral equation theory	Abstract
P10	Julian Fuchs (Innsbruck)	Local Dynamics in Protease Recognition	Abstract
P11	Stefan Güssregen (Frankfurt am Main)	3D-QSAR using Quantum-Chemical Molecular Fields Towards an Improved Description of Halogen Interactions	Abstract
P12	Elke Haensele (Portsmouth)	Molecular Dynamics and Umbrella Sampling Simulations of 8-Arg-Vasopressin	Abstract
P13	Jochen Heil (Dortmund)	pKa prediction for small organic molecules in dimethyl sulfoxide (DMSO)	Abstract
P14	Leonhard M. Henkes (Dortmund)	Predicting ion selectivitiy of biological and synthetic nanopores by MD simulations and 3D integral equation theory	Abstract
P15	Markus Huber (Innsbruck)	In silico Identification of Precursors for CYP Profiling Breath Tests	Abstract
P16	Christof Jäger (Erlangen)	Modeling charge transport in "soft" organic electronic devices	Abstract
P17	Christophe Jardin (Erlangen)	An information-theoretic classification of amino acids for the optimization of interfaces descriptions in protein-protein docking	Abstract
P18	Anna Kahler (Erlangen)	Local Tuning of the Conformational Flexibility of RfaH	Abstract
P19	Michael Margreiter (Innsbruck)	Probing Aromatic- Heteroaromatic Interactions for Ligand Optimization	Abstract
P20	Maxim Tafipolski (Würzburg)	Accurate Force Fields for Molecular Simulations of Dye Aggregates from First Principles	Abstract
Please remember to remove your poster on Tuesday`s evening!
Poster Session II Wednesday, 27th February, 10:10-11:10
P01	Alessandra Lacetera (Innsbruck)	In silico SAR rationalization and evaluation of pharmacokinetic properties of σ1 receptor ligands	Abstract
P02	Michael Limb (Bristol)	Application of QM/MM methods to probe HEWL reaction	Abstract
P03	Johannes Margraf (Erlangen)	Semiconductor Quantum Dots in Solar Cells	Abstract
P04	Theodor Milek (Erlangen)	Molecular Modelling of Ag Nanoparticle Nucleation	Abstract
P05	Zoran Milicevic (Erlangen)	Determining the shear viscosity of a solvent in the presence of electric fields	Abstract
P06	Markus Mühlbacher (Erlangen)	Recent developments in the prediction of drug-induced phospholipidosis	Abstract
P07	Anastasia Roshko (Moscow)	Molecular modeling of small molecules thin film on the surface	Abstract
P08	Maria Schill (Freiburg)	Sensing Molecules by Charge Transfer through Aptamer-Target-Complexes	Abstract
P09	Volodymyr Sergiievskyi (Glasgow)	Fast 3DRISM algorithms for biochemical applications	Abstract
P10	Dmytro Sharapa (Erlangen)	Fullerene Dimers and their Anions	Abstract
P11	Eileen Socher (Erlangen)	Amyloid-β Tetramer: Structural Stability of a New Fold	Abstract
P12	Björn Sommer (Bielefeld)	CELLmicrocosmos 2.2 MembraneEditor - Modeling Membranes for MD Simulations	Abstract
P13	Alexander Steudle (München)	On- and Off-Target Prediction using 2D and 3D Molecular Similarity	Abstract
P14	Joachim Stump (Erlangen)	Molecular Dynamics of the Viral IE1 Protein That Represents a Novel Protein Fold	Abstract
P15	Daniel Tomazic (Dortmund)	Towards a thermodynamically consistent, quantitatively accurate integral equation theory	Abstract
P16	Yin Wang (Innsbruck)	Parametrization of a Coarse-Grained Model for Ceramides	Abstract
P17	Cem Burak Yýldýz (Aksaray)	Substituent Effects on The Ring-Opening Mechanism of 1-Bromo-1-Lithiosilirane to Silaallenes: DFT Study	Abstract
P18	Suzan Abdurrahmanoglu (Istanbul)	A DFT study of modelling cellulose radicals	Abstract
P19	Markus Pfau (Erlangen)	Band gap calculation of ZnO