29th Molecular Modelling Workshop 2015     MGMS Logo





Program: Monday, March 9th 2015
11:30 - 14:00 Registration  
14:00 - 14:15 Welcome & Agenda  
14:15 - 14:40 L01: Giulia Pagani
Characterization of the HPA1 polymorphism by MD simulations and FRET measurements
14:40 - 15:05 L02: Hugo Gattuso
Theoretical study of DNA photosensitized by an artifical nucleobase: a model toward the 6-4 photoproduct
15:05 - 15:30 L03: Noureldin Saleh
Arginine-Vasopressin and its V2 Receptor: Binding Pathways, Kinetics and Thermodynamics
15:30 - 15:55 L04: Tommaso D'Agostino
Enhanced samping techniques and their application to the study
of small substrate translocation
15:55 - 16:15 Coffee Break  
16:15 - 16:40 L05: Guido Humpert
Protein interfaces and assembly of heteromeric Nav1.8 ion channels
16:40 - 17:40 Plenary Lecture I: Prof. Anna Linusson,
Targeting Fundamental Aspects of Protein-Ligand Interactions to Improve Computer-Aided Molecular Design
17:40  Annual Meeting of the MGMS-DS e.V.  
19:00 Buffet - Dinner  


Program: Tuesday, March 10th 2015
08:30 - 08:55 L06: Hanno Dietrich
Modeling Self-Assembly of Phosphonic Acids on α-Aluminum Oxid
08:55 - 09:20 L07: Andreas Krause
Simulating Nanostructures: 2Dperiodic organic semiconductors
09:20 - 09:45 L08: Adriana Supady
First principles sampling and representation of a reduced molecular potential energy surface
09:45 - 10:10 L09: Daniel Tomazic
Integral equationbased quantum solvation model for quantitative prediction of hydration free energies
10:10 - 10:35 Coffee Break & Conference Photo  
10:35 - 11:00 L10: Benjamin Meyer
Exploiting the Transferability of Extremely Localized Molecular Orbitals to Study Large Biological Systems
11:00 - 12:00 Plenary Lecture II: Dr. Karl-Heinz Baringhaus,
Molecular Design in Drug Discovery: Applications and Challenges
12:00 - 13:30 Lunch  
13:30 - 13:55 L11: Patrick Kibies
Conformational sampling of druglike molecules in solution with quantumchemical accuracy
13:55- 14:20 L12: Eva Nittinger
EDIA – A New Estimate of Electron Density of Individual Atoms for Validating Water Molecules
14:20 - 14:45 L13: Daniel Mulnaes
Top Model: A multipletemplate metaapproach to homology modeling
14:45 - 15:15 Discussion Session with Prof. Anna Linusson, Dr. Karl-Heinz Baringhaus;
Moderator Prof. Tim Clark
15:15 - 15:35 Coffee Break  
15:35 - 16:35 Poster Session I  
16:35 - 17:00 L14: Christoph G. W. Gertzen
An experimentally validated binding mode model of TGR5 agonist
17:00 - 17:25 L15: Tobias Brinkjost
On our Way to the Automated Search for Ligand-Sensing Cores
18:30 Bierkeller Steinbachbräu  


Program: Wednesday, March 11th 2015
08:30 - 08:55 L16: Dr. Pavlo O. Dral
The Quest for Accurate Semiempirical Methods
08:55 - 09:20 L17: Dr. Harpreet Shah
Computer-aided modelling of protein conformations and ligand binding
09:20 - 09:45 L18: Dr. Jeremy O. Richardson
Including quantum nonadiabatic effects into molecular dynamics simulations
09:45 - 10:10 L19: Dr. Akinjide Oluwajobi
Imperfect Interatomic Potentials in the Molecular Dynamics Simulation of Copper and Diamond in Nanomachining
10:10 - 10:30 Coffee Break  
10:30 - 11:30 Poster Session II  
11:30- 13:00 Lunch  
13:00 - 13:25 L20: Dr. Marco Marazzi
Modeling the Electronic Absorption and Circular Dichroism Spectra of a Photoswitchable Bistable Peptide
13:25 - 13:50 L21: Dr. Thomas Steinbrecher
Free energy calculations to predict the effect of single point mutations on protein stability
13:50 - 14:15 L22: Dr. German Erlenkamp
Identifying Pathways out of the Aspartate Binding Pocket of the
Phosphoenolpyruvate Carboxylase in C4 Plants
14:15 Poster & Lecture Awards, Closing  


Poster Session I

Tuesday, 10th March, 15:35-16:35

P01 Anna Bauß (Freiburg) Storage, transport, release: heme versatility in nitrite reductase electron transfer studied by molecular dynamics simulations Abstract
P02 Frank Beierlein (Erlangen) The Effects of Alkali Ions on the Aggregation and Interfacial Adsorption of βLactoglobulin Abstract
P03 Christiane Ehrt (Dortmund) Repurposing of known kinase inhibitors for inhibition of trypanothione synthetase Abstract
P04 Hugo Gattuso (Lorraine) Modeling the Electronic Circular Dichroism of DNA and photosensitized DANN Abstract
P05 Christian A. Hanke (Düsseldorf) Ligandmediated and tertiary interactions cooperatively stabilize the P1 region in the guaninesensing riboswitch Abstract
P06 Anselm H. C. Horn (Erlangen) A Consistent AMBER Parameter Set for Zwitterionic Amino Acid Residues Abstract
P07 L. Humbeck (Dortmund) Chemogenomics analysis of small molecule bioactivity data: Privileged scaffolds and conserved structural elements in proteins Abstract
P08 Michael C. Hutter (Saarbrücken) Anthraniloyl transfer in PqsD works without a catalytic triad Abstract
P09 Christof M. Jäger (Nottingham) Metal binding in the radical SAM enzyme QueE – influencing the mechanistic outcome of radical reactions Abstract
P10 Christophe Jardin (Erlangen) Binding properties of SUMOinteracting motifs Abstract
P11 Anna Kahler (Erlangen) Dynamics of the Autoinhibited Transcription Factor RfaH Abstract
P12 Patrick Kibies (Dortmund) Electronic structure at high hydrostatic pressure Abstract
P13 Kerstin Klauer (Erlangen) MD simulations of DNA recognition by the repressor AmtR Abstract
P14 Dennis M. Krüger (Dortmund) In silico affinity optimization of modified peptides using nonnatural amino acids Abstract
P15 Marco Marazzi (Lorraine) Modeling the Electronic Absorption and Circular Dichroism Spectra of a Photoswitchable Bistable Peptide Abstract
P16 Johannes T. Margraf (Erlangen) Periodic Calculations with NDDO Hamiltonians Abstract
P17 Daniel Mulnaes (Düsseldorf) TopModel: A multipletemplate metaapproach to homology modeling Abstract
P18 Andreas M. Krause (Erlangen) Simulating Nanostructures: 2Dperiodic organic semiconductors Abstract
P19 Markus Pfau (Erlangen) Periodic DFT Study on the Adsorption of Different Linker Moieties on ZnOSurface  
Please remember to remove your poster on Tuesday evening!

Poster Session II

Wednesday, 11th March, 10:30-11:30

P01 Harpreet Shah (München) Computeraided modelling of protein conformations and ligand binding Abstract
P02 Isılay Öztürk (Izmir) A Computational Study on Carboxymethylation Mechanism of Gluconate Abstract
P03 Mehmet Ali Öztürk (Heidelberg) Brownian Dynamics Simulations of Linker Histone Nucleosome Binding Abstract
P04 M. Paulikat (Göttingen) Hybrid QM/MM studies of the UVVis absorption spectra of ThDPdependent enzymes Abstract
P05 J. Riehm (Saarbrücken) Redox Potentials of Bovine Adrenodoxins: Quantifying the Effects of Mutations Abstract
P06 Anna Rudo (Dortmund) New approaches towards small molecular proteinprotein interaction modulators Abstract
P07 Achim Sandmann (Erlangen) Investigation of the ProteinDNA Binding Mechanism of Carbon Catabolite Protein A Abstract
P08 Eileen Socher (Erlangen) pHDependent Dissociation of HdeA and HdeB Dimers Abstract
P09 Thomas Steinbrecher (Schrödinger Inc.) Free Energy Calculations in Fragment Based Drug Design: Applying FEP in Practical Ligand Optimization Abstract
P10 Alexander Steudele (Cetara, München) MUSE INVENT: Automated Reaction Driven Molecular Inventions Applied on a Fragment Growing Example Abstract
P11 Joachim D. Stump (Erlangen) Molecular Dynamics of Viral IE1 Protein and Its Relevance for PML Interaction Abstract
P12 Martin Urban (Dortmund) Ionic conductance and selectivity of hydrophobic nanopores Abstract
P13 S. Weigang (Dortmund) Design, analysis and virtual screening of an in silico dynamic combinatorial compound library with focus on proteinprotein interaction inhibitors Abstract
P14 Thorsten Will (Saarbrücken) Batch tautomer generation and more with MolTPC Abstract
P15 A. Wuttke (Göttingen) Dispersion through the eyes of local orbital spaces Abstract
P16 Dmitry Sharapa (Erlangen) Cubic C8 – An Aromatic Carbon Cluster? Abstract
P17 Tanushree Jaitly (Erlangen) Properties of ConfinedWater Between two Hydrophilic Surfaces Abstract
P18 Muhammad Akram (Innsbruck) Pharmacophore modeling and virtual screening to discover cytochrome P450 17 inhibitors among environmental chemicals Abstract
P19 Lara A. Zimmermann (Florianópolis) Synthesis of new heterocyclic compound, as analogue derivative of grandisin and veraguensin neolignans, with potential antitrypanosomatid activity Abstract