26th Molecular Modelling Workshop 2012     MGMS Logo





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
15:15-15:40 L1: Prakash C. Rathi (Düsseldorf)
Understanding the thermostabilization of citrate synthase using Constraint Network Analysis
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
16:05-16:30 L3: Ashwani Sharma (Erlangen)
Assessment of Protein-Ligand binding affinity with Molecular docking approach and Application
16:30-16:50 Coffee break  
16:50-17:15 L4: Elke Sponsel (Erlangen)
Micelle/water partition coefficients using COSMO-RS: Conformational Study
17:15-17:40 L5: Ahmed El Kerdawy (Erlangen)
Predicting the sites and energies of non-covalent intermolecular interactions using local properties
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
08:55-09:20 L7: Roland G. Huber (Innsbruck)
Calculating Hydration Entropy of Ionic Systems from MD Trajetories
09:20-09:45 L8: Sabine Schweizer (Freising)
Structural Basis of Drug Resistance in Hepatitis C Viral NS3/4A Serine Protease
09:45-10:10 L9: Felix Rausch (Halle)
Protein Modeling and Molecular Dynamic Studies of two new Surfactant Proteins
10:10-10:35 L10: Patrick Duchstein (Erlangen)
Disaccharides mediate the interplay between collagen and carbonate ions in biomineralization processes
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
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
14:55-15:20 E2: Johann Carlsson, Accelrys Ltd, Cambridge
Modeling of defective graphene to investigate the effects of grain boundaries and oxidation
15:20-15:45 E3: Guido Kirsten, Chemical Computing Group, Köln
MOE: New Features that Enhance the Drug Design Process
15:45-16:10 E4: Alexander Kos, AKos GmbH, Steinen
Workflow Applications
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
16:55-17:20 L12: Karolina Mikulska (Toruń)
Steered MD (and AFM) study of neuronal protein neurexin
17:20-17:45 L13: Maxim Tafipolsky (Würzburg)
Intermolecular Force Field Parameterization from First Principles
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
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
09:20-09:45 L16: Albert Poater (Girona)
(De)Activation of olefin metathesis catalysts
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
11:40-12:05 L18: Thomas Steinbrecher (Karlsruhe)
Non-adiabatic QM/MM Simulations of Fast Charge Transfer in E. Coli DNA Photolyase
12:05-12:30 L19: Jochen Heil (Dortmund)
The EC-RISM quantum solvation model for predicting tautomer ratios
12:30-14:00 Lunch  
14:00-15:00 Plenary Lecture III: Tim Clark
If you don`t try, you`ll never know
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