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Programm: Dienstag, 3. Mai 2005 |
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08:00 |
Anmeldung |
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09:00-09:15 |
Begrüßung |
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09:15-10:15 |
Universität Heidelberg |
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Virtuelles Screening – Der Weg zum Erfolg - Fortragsfolien als PDF (786K) |
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10:15-10:35 |
Kaffee |
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10:35-10:55 |
Boehringer Ingelheim Pharma GmbH
und Co. KG |
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Hierarchical
Clustering of Huge Compound Libraries |
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10:55-11:15 |
Universität Hamburg |
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2D
Visualizing and Navigation in Fragment-Based Chemistry Spaces |
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11:15-11:35 |
Universität Frankfurt |
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Molecular
recognition properties of 'universal' fluorobases investigated by potential
of mean force calculations |
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11:35-11:55 |
Universität Frankfurt |
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Multi-scale
modelling of macromolecular conformational changes (combining
concepts from rigidity and elastic network theory) |
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11:55-13:00 |
Mittagessen |
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13:00-13:20 |
CAM-D Technologies GmbH |
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Molecular
Fragment Dynamics (MFD). A new
mesoscopic Molecular Modelling Simulation Method |
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13:20-13:40 |
Universität Würzburg |
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Conformational
flexibility in QSAR analyses – Extensive validation of the novel
alignment-independent 4D-QSAR technique xMaP |
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13:40-14:00 |
Universität Basel,
Schweiz |
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Exploring
QSAR beyond 3D: From optimization of binding affinities to prediction of
adverse drug reactions |
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14:00-14:20 |
Universität Innsbruck, Österreich |
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Pharmacophore-based
Database Mining for the Discovery of Novel Cytochrome P450 17 and Cytochrome
P450 19 Inhibitors |
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14:20-14:40 |
Universität Regensburg |
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A Module
for approximate Calculation of a Ligands Pathway into the Binding-Pocket of a
Receptor - Application on the H1-Receptor |
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14:40-15:00 |
Kaffee |
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15:00-15:20 |
CAM-D Technologies GmbH |
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Development
of New Nanostructured Pollutant Adsorbers with Advanced Molecular Modelling
Techniques |
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15:20-15:40 |
CAM-D Technologies GmbH |
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Mesoscopic Simulations
of the Embedding of Nanoparticles in Phospholipid Multilayers |
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Programm: Dienstag, 3. Mai 2005 |
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15:40-16:00 |
GDCh, Frankfurt |
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Der
GDCh-Forschungsführer - Online |
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16:00-17:00 |
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New Vistas
in Polyalkylated Icosahedral Anions, "Ylides", and Radicals |
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17:00-17:30 |
Hard & Software Ausstellung |
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17:00-18:00 |
Jahresversammlung der MGMS-DS, Institut für Organische Chemie, kleiner Hörsaal |
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18:00-19:30 |
Postersession
I, Computer-Chemie-Centrum |
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19:30-22:00 |
Büffet, Computer-Chemie-Centrum |
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Programm: Mittwoch, 4. Mai 2005 |
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10:00-10:20 |
4SC AG |
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In silico -
in vitro - in vivo - in progressione: The long road
for a small molecule compound |
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10:20-10:40 |
Universität Erlangen-Nürnberg |
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Experimental
and computational characterization of the influence of conformational flexibility
on protein affinity and stability |
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10:40-11:00 |
Universität Freiburg |
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A Multistep
Approach to Structure Based Drug Design: Studying Ligand Binding at the Human
Neutrophil Elastase |
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11:00-11:20 |
Universität Frankfurt |
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Improving
binding mode predictions by docking into protein-specifically adapted
potential fields |
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11:20-11:40 |
Universität Marburg |
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To charge
or not to charge? Protonation
states in proteins and its complexes |
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11:40-12:00 |
Computer-Chemie-Centrum, Universität
Erlangen-Nürnberg |
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Structure
Quest: Chameleonic Tetracycline Magnesium Ion Complexes |
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12:00-13:00 |
Mittagessen |
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13:00-14:30 |
Postersession
II, Computer-Chemie-Centrum |
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14:40-15:00 |
Kaffee, Hard & Software
Ausstellung |
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15:00-16:00 |
GPC-Biotech |
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Design of
selective kinase inhibitors: Facts or Fantasy? |
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16:00-16:30 |
Preise |
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Poster |
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P1
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DPD Simulation amphiphiler Moleküle |
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P2
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Affinity of
SH3-ligand interaction influenced by conformational flexibility of the
receptor |
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P3
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Simulating FRET: A Combined
Molecular Dynamics-QM/MM Approach |
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P4
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Process
Optimization of Grid Computing for High Throughput Docking Experiments |
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P5
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Hierarchical
Clustering of Huge Compound Libraries: Interactive SAR Analyses |
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P6
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Combining Ligand- and Structure-Based Methods Leads to the Development
of Advanced Binding Mode Hypotheses for Dopamine D3 Receptor Agonists |
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P7
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Predicting
binding affinities from homology models by AFMoC: A case study on
serine proteases |
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P8
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DFT Calculations
of the Properties of Si-Substituted Hydroxyapatite |
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P9
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Classification of
natural terpenoids from the family Asteraceae |
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P10 |
Molecular
Fragment Dynamics (MFD). A new mesoscopic
Molecular Modelling Simulation Method |
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P11 |
Temptation of
High-Throughput Docking: Possible Strategies and the Development of Required
Tools |
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P12 |
Continuous global
optimization: Finding the right
algorithm for a problem |
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P13 |
Incorporating
quantitative experimental chemical shifts information into protein-ligand
docking algorithms |
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P14 |
Step-wise
approaches to the in silico screening of large 3D-databases to identify
ligands for a receptor protein |
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P15 |
Pharmacophore
Modelling of Minor Groove DNA-binding Ligands |
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P16 |
Comparison
between Natural Compounds and Known Ligands |
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P17 |
Comparing binding
pockets based on knowledge-based potential fields |
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P18 |
Assessment of Covalent
Docking for Virtual Screening |
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P19 |
Secbase Secondary
structure elements and ligand binding |
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P20 |
When Ants Dock
Molecules |
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P21 |
Flavin-disulfide
oxidoreductases as targets for the development of new antiparasitic drugs |
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P22 |
DFT and MD
studies on banana-shaped mesogens |
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P23 |
Protein-based
multidimensional QSAR: From cytochrome P450 mediated drug-drug interactions
to endocrine disruption |
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P24 |
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Putting the
Pieces Together: Application of
Fragment-based Methods in Lead Generation |
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P25 |
Impact of Scoring Functions
on the Results of
Molecular Docking Studies |
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P26 |
Identification of
protein-protein interactions by structure based scoring functions |
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P27 |
DFT and mechanistic studies
on the reactivity of Pt(II) complexes in imidazolium-based ionic liquids |
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P28 |
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Virtual Screening
for novel ACE2 Inhibitors using Structure-based
Pharmacophore Hypotheses |
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P29 |
A DFT Studie of
CpCp(XH2Ph)ZrCl Cations (X = C, Si) |
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P30 |
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Conformational flexibility in QSAR analyses - Extensive validation of the novel
alignment-independent 4D-QSAR
technique xMaP |
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P31 |
π Electron Distribution in Push-Pull-Alkenes |
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P32 |
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The molecular
basis of 21-Hydroxylase deficiency in mice |
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P33 |
Modeling and
molecular dynamics of a miniature viral potassium channel |
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P34 |
NMR and quantum
chemical investigations of conformation, ring current effects and
NH-tautomerism of porphyrins |
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P35 |
Modelling versus
crystallisation – The basal activity of
constitutive androstane receptor (CAR) |
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P36 |
A Procedure for
Investigating Halide Anion Complexation to
Radical Clocks |
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P37 |
Semiempirical MO Molecular Dynamics and DFT Calculations on a
Fluxional Molybdenum Complex with 1,3-Diphosphete Ligands |
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P38 |
Structure Quest: Chameleonic
Tetracycline Magnesium Ion Complexes |
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P39 |
A Comparison of Two Geometric Superposition Approaches for exploring the
Conformations of an Unstructured Polypeptide Tail |
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P40 |
Molecular
Modelling with WebMO |
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P41 |
An analytical, variable
resolution, complete description of static molecules and their intermolecular
binding properties |
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P42 |
Analytical
Computation of the Post-SCF for the Acetylene Dimerization at |
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P43 |
A Web Interface
for the Parameterization Database |
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P44 |
Surface-Integral
QSPR Models: Local Energy Properties |
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P45 |
The Application
of COMBINE Analysis to Generate Target-Specific Scoring Functions |
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P46 |
Computational
Approaches to identify the Determinants of SH3-Binding
Specificity |
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P47 |
Designing
Specificity of SH3 Domain Binding Ligands |
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P48 |
Dynamical behaviour of the
Prion Protein: Influence of pH Change and
F198S Mutation |
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P49 |
Molecular
Dynamics Simulations of HPr and the Structural Implications of
Phosphorylation |