Program

Program: Monday, April 4th 2016
11:30 - 14:00	Registration
14:00 - 14:10	Tim Clark Opening remarks
14:10 - 14:35	L01: Willem Jespers Binding mode prediction using Free Energy Perturbations	Abstract
14:35 - 15:00	L02:Ilaria Passarini Exploring the conformational space of cationic antimicrobial peptides	Abstract
15:00 - 15:25	L03:Eileen Edler Phospholipid signaling of geranylgeranyl-Rab5 peripheral membrane protein	Abstract
15:25 - 16:00	Coffee Break
16:00 - 16:25	L04: Athina Meletiou Parallel grid computing for modelling mycolic acids from Mycobacterium tuberculosis	Abstract
16:25 - 16:50	L05: Robert Stepic Benchmarking the interaction of amino acids with calcite	Abstract
16:50 - 17:15	L06: Markus Kossner Organizing 3D Project Data for Structure-Based Drug Design	Abstract
17:15	Poster Session I
18:15	Annual Meeting of the MGMS-DS e.V.
19:00	Buffet - Dinner

Program: Tuesday, April 5th 2016
09:00 - 09:25	L07: Stevan Aleksic Dynamic regulation of Ca2+ binding to Langerin carbohydrate recognition domain by an allosteric network	Abstract
09:25 - 09:50	L08: Birgit Waldner From Substrate Specificity to Small Molecule Specificity	Abstract
09:50 - 10:15	L09: Jonas Kaindl Design and Molecular Modeling of D2R/NTS1R Heterodimer-Selective Ligands	Abstract
10:15 - 10:40	L10: Antonella DiPizio Molecular recognition in bitter taste GPCRs	Abstract
10:40- 11:15	Coffee Break & Conference Photo
11:15- 12:00	Plenary Lecture I: Marcus Neumann Organic crystal structure prediction – from fundamental research to industrial application	Abstract
12:00 - 12:25	L11: Maximilian Kriebel Charge-carrier mobilities in acene crystals	Abstract
12:25- 12:50	L12: Thomas Asche Atomistic modeling of hybrid polymers	Abstract
12:50- 14:00	Lunch
14:00 - 14:25	L13: Markus Dick Trading off stability against activity in extremophilic aldolases	Abstract
14:25 - 14:50	L14: Christina Roggatz Quantum chemical methods help unravel effects of pH on marine communication	Abstract
14:50 - 15:15	L15: Eileen Socher Mimicking titration experiments with MD simulations: A protocol for the investigation of pH-dependent effects on proteins	Abstract
15:15 - 16:00	Coffee Break
16:00 - 16:25	L16: Tobias Kröger Structural modeling of EDTA aggregates that lead to artifacts in a fluorescence-based biophysical assay	Abstract
16:25 - 16:50	L17: Luca Donati Markov State Model with reweighting	Abstract
16:50 - 17:15	L18: Noureldin Saleh The effect of protein nanobodies on ligand poses in GPCRs	Abstract
17:15	Poster Session II
18:30	Bierkeller Steinbachbräu

Program: Wednesday, April 6th 2016
09:00 - 09:25	L19: Lena Kalinowski A Diverse Test Set for the Validation of Scoring Functions based on Matched Molecular Pairs	Abstract
09:25 - 09:50	L20: Alexandra Freidzon Multireference Quantum Chemistry for Organic Electronics	Abstract
09:50 - 10:15	L21: Adria Gil-Mestres Trying to understand the modulation in the activity of the DNA intercalating anticancer drugs: The importance of CH-p interactions	Abstract
10:15 - 10:40	L22: Marko Hanževački Activin Receptor Type IIA Protein Kinase Inhibitors: Free Energy Calculations and Ligand Binding	Abstract
10:40 - 11:15	Coffee Break
11:15- 12:00	Plenary Lecture I: Brian Shoichet A metabolic code for signaling	Abstract
12:00- 12:25	L23: Thomas Steinbrecher OPLS3 - Recent developments in the OPLS force field	Abstract
12:25	Harald Lanig: Poster & Lecture Awards, closing remarks

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Poster Session I Monday, 4th April, 17:15
P01	Christian R. Wick	Semiempirical MO-Theory for Large Systems	Abstract
P02	Birgit J. Waldner	From Substrate Specificity to Small Molecule Specificity	Abstract
P03	Stevan Aleksić	Dynamic regulation of Ca2+ binding to Langerin carbohydrate recognition domain ay an allosteric network	Abstract
P04	Joulia Alizadeh-Rahrovi	Human apo-myoglobin structural stability in the presence of ligands: a molecular dynamics study	Abstract
P05	Thomas Asche	Performance of the COMPASS force field for inorganic-organic hybrid polymers	Abstract
P06	Frank Beierlein	DNA-dye-conjugates: conformations and spectra of fluorescence probes	Abstract
P07	Zlatko Brkljača	Biomineralization and biomineralization-inspired drug design: Calcite – peptide interactions	Abstract
P08	Karina van den Broek	Mesoscopic simulation of the membrane disrupting activity of the cyclotide Kalata B1	Abstract
P09	Markus Dick	Trading off stability against activity in extremophilic aldolases	Abstract
P10	Benedikt Diewald	Design of antibody-based peptide inhibitors to disrupt important protein-protein interactions in HIV and HCMV	Abstract
P11	Luca Donati	Markov State Models with reweighting	Abstract
P12	Mirja Duderstaedt	Dynamic generation of inorganic and organic polymer structures in hybrid polymers	Abstract
P13	Christiane Ehrt	Ligand-sensing cores – Large Scale Analysis and Application	Abstract
P14	Holger Elsen	Mechanistical Insight on the Hydrosilylation of Conjugated Alkenes Catalyzed by Early Main-Group Metal Catalysts	Abstract
P15	Marko Hanževački	Investigation of the effect of β-Cyclodextrin on Peptide Deamidation: A Molecular Dynamics Study	Abstract
P16	Susanne M.A. Hermans	Towards Identifying Novel Allosteric Drug Targets using a “Dummy” Ligand Approach	Abstract
P17	Anselm H. C. Horn	Conformational Stability of Non-Fibrillar Amyloid-β17-38 – A Molecular Dynamics Study	Abstract
Please remember to remove your poster afterwards!
Poster Session II Tuesday, 5th April, 17:15
P01	Lina Humbeck	Discovery of a novel relationship between two proteins by a chemogenomics analysis	Abstract
P02	Patrick Kibies	Electronic polarization induced by high solvent pressure	Abstract
P03	Zoran Miličević	The Role of Water in the Electrophoretic Mobility of Hydrophobic Objects	Abstract
P04	Zahrabatoul M. Kotena	Bifurcated hydrogen bondin in carbohydrate sugars	Abstract
P05	Jan L. Riehm	The many faces of Cyp106A2: How does rational protein design work	Abstract
P06	Achim Sandmann	Different Types of Ca2+ binding sites in SiiE	Abstract
P07	Cenk Selçuki	Conformational analysis of neutral and ionic forms of lysine	Abstract
P08	Dmitry I. Sharapa	Pitfalls in the accurate determination of non-covalent interaction energies in large systems using the example of the C60 dimer	Abstract
P09	Eileen Socher	Investigation of pH-dependent effects on proteins by mimicking pH titration experiments with MD simulations	Abstract
P10	Anne Steimecke	In silico screening and testing of new phytoeffectors to enhance drought stress tolerance in plants	Abstract
P11	Maxim Tafipolsky	Challenging Dogmas: What is inside a Hydrogen Bond?	Abstract
P12	Nicolas Tielker	Transfer free energies between aqueous and nonaqueous phases from an integral equation-based quantum solvation model	Abstract
P13	Martin Urban	Molecular gating characteristics in variant of the potassium ion channel KcvATCV	Abstract
P14	Nataša Vučemilović-Alagić	Organization and Wetting of [C4Mim][Ntf2] Ionic Liquid at the Neutral Sapphire Interface	Abstract
P15	Nursel Acar	Computational investigation of the exciplexes formed between pyrene and selected monoamines	Abstract
P16	Nursel Acar	DFT and TDDFT study some pyrene derivatives in excited state	Abstract