27th Molecular Modelling Workshop 2013     MGMS Logo





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
14:35-14:55 L2: Sarah Schäfer:
Molecular dynamics simulation of the RNA-dependent RNA polymerase of Hepatitis C Virus
14:55-15:15 L3: Ewa Chudyk:
Extension of Specificity in the New β-Lactamases: A Combined Theoretical and Experimental Study
15:15-16:15 Plenary Lecture I: Prof. Dr. Carsten Schmuck:
Quantifying noncovalent interactions using artificial receptors as model systems
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
16:55-17:15 L5: Tillmann Utesch:
Adsorption simulations of biomolecules on modified surfaces
15:40-16:00 L06: Dr. Guido Capitani:
Protein interface classification by evolutionary analysis
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
08:50-09:10 L8: Daniel Tomazic:
Towards a thermodynamically consistent, quantitatively accurate integral equation theory
09:10-09:30 L9: Andreas Krause:
Liquid-Liquid Interface in Simulation
09:30-09:50 L10: Roland Frach:
Modeling chemical reaction mechanisms in nonaqueous solution by integral equation theory
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
10:30-10:50 L12: Michael Limb:
Application of QM/MM methods to probe HEWL reaction
10:55-11:55 Plenary Lecture II: Prof. Dr. Susan Sinnott:
Next Generation Classical Potentials for Modeling Many-Body Interactions in Materials
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
14:20-14:40 L14: Alexander Korotaev:
Empirical electrostatic description of organic molecules with formally charged groups
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
15:00-15:20 Coffee break  
15:20-15:40 L16: Dr. Guido Kirsten:
MOE: Protein Surface Patches and Properties
17:15-17:35 L17: Dr. Po-chia Chen:
Guiding MD-simulations with WAXS-spectra - Preliminary report
16:00-16:20 L18: Dr. Björn Sommer:
CELLmicrocosmos - Membrane Modeling at the Molecular and Mesoscopic Level
16:20-16:40 L19: Dr. Serdar Durdagi:
Protein-Protein Docking Analysis and Refinement of the Ubiquitin- and Tetraubiquitin-associated IkBa/NF-kB Complex
16:40-17:40 Plenary Lecture III: Prof. Dr. Jamshed Anwar:
An approach for developing simple physics-type force field models for molecular simulation
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
08:50-09:10 L21: Oleg Titov:
Comparison of electrostatic approaches for halogen bonding description
09:10-09:30 L22: Ahmed El Kerdawy:
Quantum-Mechanics Based Molecular Field Analysis (QMFA)
09:30-09:50 L23: Timo Krotzky:
Efficient Comparison of Protein Binding Sites using Distance Histograms
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
11:30-11:50 L25: Callum Dickson:
Molecular dynamics simulation of lipid membranes with AMBER and application to the study of radioimaging pharmaceuticals
11:50-13:20 Lunch  
13:20-13:40 L26: Jagmohan Saini:
What determines oxazolidinone binding to the large ribosomal subunit?
13:40-14:00 L27: Julian Fuchs:
Dynamics Direct Specificity of Effector Caspases
14:00-15:00 Plenary Lecture IV: Dr. Hans Matter:
Interactions of Halogen Atoms to Protein Binding Sites and Contributions to Binding Affinity
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