Poster Session I
Tuesday, 18th March, 14:35-15:35 |
P01 |
Muhammad Akram |
Molecular Modeling of 11ß-hydroxysteroid dehydrogenase type 2 inhibition, glucocorticoid antagonism, and mineralocorticoid agonism for predicting chronic toxic effects of phytochemicals |
Abstract |
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P02 |
Thomas Asche |
Inorganic-Organic Hybrid Polymers: A Force Field Modeling Approach |
Abstract |
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P03 |
Akin Azizoglu |
Substituent Effects on the Aromaticity of Cyclopropenium Analogues |
Abstract |
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P04 |
Richard Bartelt |
MOE interface for multidimensional MOPAC scan calculations using the example of prenylating enzymes |
Abstract |
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P05 |
Thilo Bauer |
Modeling Charge Transport in SAM-FETs with Quantum Monte Carlo |
Abstract |
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P06 |
Frank Beierlein |
Ion and pH Effects on Foam Protein Aggregation |
Abstract |
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P07 |
Zlatko Brkljaca |
Determining the stereochemistry and key excitations in the CD spectra of organic molecules by theoretical methods |
Abstract |
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P08 |
Hanno Dietrich |
Modelling Self-Assembly of Phosphonic Acid on Aluminum Oxide Surfaces |
Abstract |
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P09 |
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P10 |
Ahmed El Kerdawy |
Rigid-Body Molecular Alignment Using Quantum-Mechanics-Derived Local Properties |
Abstract |
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P11 |
Roland Frach |
Solvation effects on chemical shifts by 3D RISM theory |
Abstract |
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P12 |
Susan Gruner |
Systematic investigations of protein-protein docking servers for auxin response related proteins |
Abstract |
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P13 |
Elke Hänsele |
Urotensin-Related Peptide (URP) Long-term Molecular-Dynamics Simulation |
Abstract |
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P14 |
Leonhard Henkes |
Thermodynamic and kinetic ion selectivity of phospholamban |
Abstract |
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P15 |
Anselm Horn |
On a Potential Sodium Effect in Fibrillar Amyloid-ß Oligomers |
Abstract |
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P16 |
Hari Moorthy |
Molecular Modelling Studies on Farnesyltransferase Inhibitors |
Abstract |
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P17 |
Ralf Kling |
Active-state model of a dopamine D2 receptor - Gαi complex stabilized by aripiprazole-type partial agonists |
Abstract |
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P18 |
Berin Karaman |
Development and validation of MM-(GB)SA models for predicting the biological activity of sirtuin inhibitors |
Abstract |
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P19 |
Teresa Kaserer |
In silico predictions of drug-drug interactions caused by CYP1A2, 2C9 and 3A4 inhibition – a comparative study of virtual screening performance |
Abstract |
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P20 |
Patrick Kibies |
Conformational and tautomer sampling of small molecules in solution with quantum-chemical accuracy |
Abstract |
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Please remember to remove your poster on Tuesday`s evening! |
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Poster Session II
Wednesday, 19th March, 10:05-11:05 |
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P01 |
Anna Kahler |
Conformational stability and oligomerization properties of the viral GPCRs US27 and US28 |
Abstract |
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P02 |
Sebastian Lilienthal |
Understanding adsorption in Zr-organic frameworks: A computational study |
Abstract |
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P03 |
Johannes Markgraf |
The electronic Structure of Amorpheus and Graphite Carbon Nanoparticles |
Abstract |
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P04 |
Stefania Monteleone |
Ab initio Modeling of Calcium Channel Voltage-Sensing Domain |
Abstract |
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P05 |
Christof Jäger |
The hpCADD NDDO-based Polarizable Force Field: Classical Force-Field Potentials and Parameterization |
Abstract |
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P06 |
Giulia Pagani |
The HPA-1 polymorphism impacts the platelet-specific integrin αIIbß3 by a ripple effect |
Abstract |
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P07 |
Soujanya Pasumarthi |
An inverse docking approach for identifying new potential Anticancer Targets |
Abstract |
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P08 |
Achim Sandmann |
Do we need to analyze µs MD simulations differently? |
Abstract |
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P09 |
Achim Sandmann |
Conformational variability of the p53 core domain |
Abstract |
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P10 |
Michael Schauperl |
Hydration Properties with Polarizable Multipole Force Fields |
Abstract |
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P11 |
Filip Šebesta |
Formation of PtII(DACH)Cl2 from PtIV(DACH)Cl4 in the presence of dGMP. DFT study |
Abstract |
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P12 |
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P13 |
Dmitry Sharapa |
Cubic C8 – An Aromatic Carbon Cluster? |
Abstract |
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P14 |
Eileen Socher |
H238N Mutant of Hsp47: Molecular Mechanism of Disrupted Collagen Binding |
Abstract |
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P15 |
Joachim Stump |
Unexpected Effect of Somatic Mutations on the Affinity of an Antibody by Altering Its Dynamics |
Abstract |
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P16 |
Andreas Truszkowski |
Extension of molecular fragment based mesoscopic simulation to the biopolymer realm |
Abstract |
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P17 |
Tanaporn Uengwetwanit |
Optimization of post-docking strategies for hit identification of HCV NS5B polymerase inhibitors |
Abstract |
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P18 |
Birgit Waldner |
Impact of local dynamics and local interaction potentials on serine protease recognition |
Abstract |
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P19 |
Cem Burak Yildiz |
Theoretical Study on Silaspiropentanation Reactions of Silacyclopropylidene and Silacyclopropylidenoid |
Abstract |
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P20 |
Dejan Zagorac |
Overview of modern computational methods in the research of advanced materials from bulk crystals to nanoscale structures |
Abstract |
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