Program

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	Abstract
14:40 - 15:05	L02: Hugo Gattuso Theoretical study of DNA photosensitized by an artifical nucleobase: a model toward the 6-4 photoproduct	Abstract
15:05 - 15:30	L03: Noureldin Saleh Arginine-Vasopressin and its V2 Receptor: Binding Pathways, Kinetics and Thermodynamics	Abstract
15:30 - 15:55	L04: Tommaso D'Agostino Enhanced samping techniques and their application to the study of small substrate translocation	Abstract
15:55 - 16:15	Coffee Break
16:15 - 16:40	L05: Guido Humpert Protein interfaces and assembly of heteromeric Nav1.8 ion channels	Abstract
16:40 - 17:40	Plenary Lecture I: Prof. Anna Linusson, Targeting Fundamental Aspects of Protein-Ligand Interactions to Improve Computer-Aided Molecular Design	Abstract
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	Abstract
08:55 - 09:20	L07: Andreas Krause Simulating Nanostructures: 2Dperiodic organic semiconductors	Abstract
09:20 - 09:45	L08: Adriana Supady First principles sampling and representation of a reduced molecular potential energy surface	Abstract
09:45 - 10:10	L09: Daniel Tomazic Integral equationbased quantum solvation model for quantitative prediction of hydration free energies	Abstract
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	Abstract
11:00 - 12:00	Plenary Lecture II: Dr. Karl-Heinz Baringhaus, Molecular Design in Drug Discovery: Applications and Challenges	Abstract
12:00 - 13:30	Lunch
13:30 - 13:55	L11: Patrick Kibies Conformational sampling of druglike molecules in solution with quantumchemical accuracy	Abstract
13:55- 14:20	L12: Eva Nittinger EDIA – A New Estimate of Electron Density of Individual Atoms for Validating Water Molecules	Abstract
14:20 - 14:45	L13: Daniel Mulnaes Top Model: A multipletemplate metaapproach to homology modeling	Abstract
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	Abstract
17:00 - 17:25	L15: Tobias Brinkjost On our Way to the Automated Search for Ligand-Sensing Cores	Abstract
18:30	Bierkeller Steinbachbräu

Program: Wednesday, March 11th 2015
08:30 - 08:55	L16: Dr. Pavlo O. Dral The Quest for Accurate Semiempirical Methods	Abstract
08:55 - 09:20	L17: Dr. Harpreet Shah Computer-aided modelling of protein conformations and ligand binding	Abstract
09:20 - 09:45	L18: Dr. Jeremy O. Richardson Including quantum nonadiabatic effects into molecular dynamics simulations	Abstract
09:45 - 10:10	L19: Dr. Akinjide Oluwajobi Imperfect Interatomic Potentials in the Molecular Dynamics Simulation of Copper and Diamond in Nanomachining	Abstract
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	Abstract
13:25 - 13:50	L21: Dr. Thomas Steinbrecher Free energy calculations to predict the effect of single point mutations on protein stability	Abstract
13:50 - 14:15	L22: Dr. German Erlenkamp Identifying Pathways out of the Aspartate Binding Pocket of the Phosphoenolpyruvate Carboxylase in C4 Plants	Abstract
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