30th Molecular Modelling Workshop 2016     MGMS Logo





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
14:35 - 15:00 L02:Ilaria Passarini
Exploring the conformational space of cationic antimicrobial peptides
15:00 - 15:25 L03:Eileen Edler
Phospholipid signaling of geranylgeranyl-Rab5 peripheral membrane protein
15:25 - 16:00 Coffee Break  
16:00 - 16:25 L04: Athina Meletiou
Parallel grid computing for modelling mycolic acids from Mycobacterium tuberculosis
16:25 - 16:50 L05: Robert Stepic
Benchmarking the interaction of amino acids with calcite
16:50 - 17:15 L06: Markus Kossner
Organizing 3D Project Data for Structure-Based Drug Design
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
09:25 - 09:50 L08: Birgit Waldner
From Substrate Specificity to Small Molecule Specificity
09:50 - 10:15 L09: Jonas Kaindl
Design and Molecular Modeling of D2R/NTS1R Heterodimer-Selective Ligands
10:15 - 10:40 L10: Antonella DiPizio
Molecular recognition in bitter taste GPCRs
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
12:00 - 12:25 L11: Maximilian Kriebel
Charge-carrier mobilities in acene crystals
12:25- 12:50 L12: Thomas Asche
Atomistic modeling of hybrid polymers
12:50- 14:00 Lunch  
14:00 - 14:25 L13: Markus Dick
Trading off stability against activity in extremophilic aldolases
14:25 - 14:50 L14: Christina Roggatz
Quantum chemical methods help unravel effects of pH on marine communication
14:50 - 15:15 L15: Eileen Socher
Mimicking titration experiments with MD simulations: A protocol for the investigation of pH-dependent effects on proteins
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
16:25 - 16:50 L17: Luca Donati
Markov State Model with reweighting
16:50 - 17:15 L18: Noureldin Saleh
The effect of protein nanobodies on ligand poses in GPCRs
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
09:25 - 09:50 L20: Alexandra Freidzon
Multireference Quantum Chemistry for Organic Electronics
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
10:15 - 10:40 L22: Marko Hanževački
Activin Receptor Type IIA Protein Kinase Inhibitors: Free Energy Calculations and Ligand Binding
10:40 - 11:15 Coffee Break  
11:15- 12:00 Plenary Lecture I: Brian Shoichet
A metabolic code for signaling
12:00- 12:25 L23: Thomas Steinbrecher
OPLS3 - Recent developments in the OPLS force field
12:25 Harald Lanig:
Poster & Lecture Awards, closing remarks



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