24th Molecular Modelling Workshop 2010     MGMS Logo



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
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
14:20-14:45 OP 3: Carola von Deuster (Potsdam):
How does the antimicrobial peptide NK-2 distinguish between procaryotic and eucaryotic membranes?
14:45-15:10 OP 4: Madeleine Kittner (Golm):
Amyloid-ß(25-35) oligomers in solution: structure and thermodynamics
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
16:30-16:55 OP 5: Christophe Jardin (Erlangen):
Elucidating the specificity of STAT proteins recognition by dual-specificity phosphatases
16:55-17:20 OP 6: Iris Antes (Muenchen):
Receptor Flexibility in Molecular Docking
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
08:55-09:20 OP 9: Senbo Xiao (Heidelberg):
Silk fiber mechanics from models at different length scales
09:20-10:10 Plenary Lecture II
David Smith (Zagreb):

"Studying Enzymatic Mechanisms with QM/MM Techniques: An Application to the Dehydration of Glycerol"
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
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
11:25-11:50 OP 12: Oscar Rubio-Pons (Erlangen):
Electron Injection Dynamics in Au(111)-Molecule Interfaces: A theoretical Study
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"
14:10-14:35 OP 13: Francesco Gervasio (Madrid):
Free Energy methods to study complex biological phenomena.
14:35-15:00 OP 14: Ignasi Buch (Barcelona):
High-throughput all-atom molecular dynamics simulations using distributed computing
15:00-15:25 OP 15: Sophie Weggler (Saarbruecken):
Numerical simulations on reentrant condensation of proteins
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
16:10-16:35 OP 17: Pawel Rodziewicz (Erlangen):
First-principles study of superhard SiNx /TiN nanocomposites
16:35-17:00 OP 18: Susanne von Grafenstein (Innsbruck):
Targeting the TrxR protein- protein interface by knowledge based virtual screening
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