Program: Monday, March 12th 2018
11:00-13:00	Pre-conference workshop (Computer-Chemistry-Center, Nägelsbachstr. 25)
11:00-14:00	Registration (Conference Location - Institute of Biochemistry, Fahrstr. 17)
14:00-14:10	Welcome remarks / Agenda review
14:10-15:10	P1: Gerhard Wolber Exploring Protein-Ligand Binding Using 3D Pharmacophore Patterns	Abstract
15:10-15:30	L1: Lena Hefke Using Protein Ligand Interaction Fingerprints and Machine Learning tools for the prediction of novel dual active compounds	Abstract
15:30-15:50	L2: Xuejin Zhang Novel Chemical Space Driven By Reaction Network	Abstract
15:50-16:10	L3: Arkadii Lin Generative Topographic Mapping approach as a Ligand-based Virtual Screening tool	Abstract
16:10-16:30	Coffee break
16:30-16:50	L4: Bahanur Becit  Molecular mechanisms of mesoporous silica formation from colloid solution	Abstract
16:50-17:10	L5: Dominik Munz How to Tame Palladium Terminal Oxos and Imidos	Abstract
17:10-17:30	L6: Birgit J. Waldner Multiscale Simulation and Experimental Characterization of Epoxy/Polyaniline Nanocomposite Coatings – Towards the Rational Design of Nanocomposite Coatings Used in Corrosion Protection	Abstract
17:30-18:30	Annual Meeting of the MGMS-DS e.V.
19:00	Buffet - Dinner

 

Program: Tuesday, March 13th 2018
08:30-08:50	L7: Christian A. Söldner Interaction of Glycolipids with the Macrophage Surface Receptor Mincle	Abstract
08:50-09:10	L8: Floriane Martins Classical Molecular Docking Procedures in the Context of Enzyme Engineering	Abstract
09:10-09:30	L9: Denis Schmidt Cryptic Site Identification and Evaluation of Their Role for Allostery	Abstract
09:30-10:50	L10: David Wifling Constitutive activity of the human histamine H4 receptor: Computational studies on wild-type and mutant H4R orthologs	Abstract
09:50-10:20	Coffee break & Conference photo
10:20-10:40	L11: Tatjana Braun (Schrödinger) Molecular Modelling for Macrocycle Design	Abstract
10:40-11:00	L12: Gunter Stahl (OpenEye) Orion: CADD on the Cloud	Abstract
11:00-12:00	P2: Pavel Hobza Semiempirical Quantum Mechanics (SQM)-based Scoring Functions for Native Protein-Ligand Pose Recognition and Virtual Screening	Abstract
12:00-13:30	Lunch
13:30-14:30	Poster Session I
14:30-14:50	L13: Krzysztof K Bojarski Impact of chondroitin sulfate-4 on human and rat cathepsin K collagenolytic activity	Abstract
14:50-15:10	L14: Nils-Ole Friedrich Assessment of the diversity of protein-bound ligand conformations and their representation with conformer ensembles	Abstract
15:10-15:30	L15: Marko Hanževacki The Entry of CoA into Enzymes: A Case Study with Pyruvate Formate-Lyase	Abstract
15:30-15:50	L16: Ghulam Mustafaa Influence of Mutation of the Transmembrane Helix of CYP17A1 on Catalytic Domain-membrane Interactions and Function	Abstract
15:50-16:10	Coffee break
16:10-16:30	L17: Magdalena M. Scharf Computer-­aided design of ligands with tailored efficacies for the β2­-adrenergic receptor	Abstract
16:30-16:50	L18:  Christian R. Wick Modelling the reactions catalyzed by coenzyme B12 dependent enzymes: Accuracy and cost-quality balance	Abstract
16:50-17:10	L19: Hilmi Yavuzer Rationalizing the enantioselectivity of aldoxime dehydratases	Abstract
17:10-18:10	P3: Marc Hamm Facets of Materials Modelling at Henkel	Abstract
18:30	Social Event: Bierkeller (Steinbach Bräu)

 

Program: Wednesday, March 14th 2018
08:30-08:50	L20: Dominik Budday Bridging Rigidity Theory and Normal Modes	Abstract
08:50-09:10	L21: Oliver Lemke Kinetic models of the Cyclosporines A and E	Abstract
09:10-09:30	L22: Sehee Na Thermodynamic Integration Network Study of Electron Transfer: from Proteins to Aggregates	Abstract
09:30-09:50	L23: Nicolas Tielker Prediction of acidity constants and pH-dependent microstate populations for drug-like compounds	Abstract
09:50-10:10	Coffee break
10:10-11:10	Poster Session II
11:10-11:30	L24: Akinjide Oluwajobi Atomistic Modelling of Materials in Nanomachining	Abstract
11:30-11:50	L25: Zahrabatoul Mosapour Kotena Investigate the effect of OH group’s orientation in Natural and Rare Sugars: DFT-AIM-NBO Study	Abstract
11:50-12:10	L26: Enric Herrero Hydrophobic Similarity: Application to Three-Dimensional Molecular Overlays with PharmScreen	Abstract
12:10-13:30	Lunch
13:30-13:50	L27: Conrad Stork Hit Dexter: A Machine-learning Model for the Prediction of Frequent Hitters	Abstract
13:50-14:10	L28: Melanie Schneider Improving ligand screening by exploiting structure ensembles and machine learning	Abstract
14:10-15:10	P4: Bernd Engels Towards the rational design of covalent inhibitors	Abstract
15:10-15:30	Poster & Lecture awards, Closing

Poster Session I Tuesday, March 13th, 13:30
P01	Yannic Alber (Dortmund, Germany)	Optimization of Protein-Ligand Binding Affinities Based on Integral Equation theory	Abstract
P02	Meriem Almi (Alger, Algeria)	Prediction of first-order nonlinear optical properties of Anderson polyoxometalate derivatives	Abstract
P03	Hamid A. Lordejani (Isfahan, Iran)	New and mild method for the synthesis of alprazolam and diazepam and computational study of binding mode of them to GABAA receptor	Abstract
P04	Frank Beierlein (Erlangen, Germany)	Spin-Labelled DNA Oligomers: Simulations and Experiment	Abstract
P05	Lauritz T. Bußfeld (Hannover, Germany)	Towards the coarse-grained modelling of dimethacrylate-based biomaterials	Abstract
P06	Ya Chen (Hamburg, Germany)	Comparative Analysis of the Chemical Space of Known and Purchasable Natural Products	Abstract
P07	Christina de Bruyn Kops (Hamburg, Germany)	Generating Structures of Likely Metabolites Based on Predicted Cytochrome P450 Regioselectivity	Abstract
P08	Benedikt Diewald (Erlangen, Germany)	Study of the Hapten-Binding Properties of Antibody B1-8 Using Steered Molecular Dynamics	Abstract
P09	Jonas Dittrich (Düsseldorf, Germany)	Converging a knowledge-based scoring function: DrugScore2017	Abstract
P10	Malti Dumbani (Berlin, Germany)	Design of Novel Ligands for Thymic Stromal Lymphoetin	Abstract
P11	Lukas Eberlein (Dortmund, Germany)	pH- and pressure dependent tautomeric and conformational equilibria	Abstract
P12	Holger Elsen (Erlangen, Germany)	Hydrogen Activationby complex aluminates	Abstract
P13	Ningning Fan (Hamburg, Germany)	Machine learning models for guiding protein structure selection lead to a boost in the performance of ensemble docking	Abstract
P14	Lena Hefke (Frankfurt, Germany)	Using Protein Ligand Interaction Fingerprints and Machine Learning tools for the prediction of novel dual active compounds	Abstract
P15	Enric Herrero (Barcelona, Spain)	From continuum solvation models to hydrophobic descriptors: Application to Three-Dimensional Molecular Overlays with PharmScreen	Abstract
P16	Peter W. Hildebrand (Berlin, Germany)	Role of structural flexibility for signal transduction by G protein coupled receptors	Abstract
P17	Michael C. Hutter (Saarbrücken, Germany)	Conservation and Relevance of Pharmacophore Point Types	Abstract
P18	Suresh Kumar (Guwahati, India)	Storage Capacity of Clathrate Hydrates for Storing Small Molecules	Abstract
P19	Amir H. Hakimioun (Erlangen, Germany)	Enzyme-Independent Chemical Reactions for Chemistry in Living Cells	Abstract
Please remember to remove your poster afterwards!
Poster Session II Wednesday, March 14th, 10:10
P01	Julia B. Jasper (Dortmund, Germany)	Mapping Binding Site Thermodynamics by 3D RISM Theory for Drug Design	Abstract
P02	Jan Joswig (Berlin, Germany)	Allosteric Control of pH-Sensitive Ca(II)-Binding in Langerin	Abstract
P03	Michael Krug (Merck, Germany)	SimDoC - Simulate Dose and Clearance	Abstract
P04	Natallia Kulik (Nové Hrady, Czech Republic)	Computational modeling of effective inhibitors of topoisomerase IA	Abstract
P05	Oliver Lemke (Berlin, Germany)	Kinetic models of the Cyclosporines A and E	Abstract
P06	Ghulam Mustafa (Heidelberg, Germany)	Simulation of Human P450-membrane Interactions	Abstract
P07	Sehee Na (Freiburg, Germany)	Thermodynamic Integration Network Study of Electron Transfer: from Proteins to Aggregates	Abstract
P08	Jasmina Petrova (Sofia, Bulgaria)	Study of a multilipid receptor-embedded cell membrane in different ensembles	Abstract
P09	Tim Pongratz (Dortmund, Germany)	Strategies for developing pressure-dependent force fields	Abstract
P10	Nicola Porta (Düsseldorf, Germany)	Impact of allosteric inhibitors on MRSA pyruvate kinase conformational dynamics	Abstract
P11	Malte Schäfer (Hannover, Germany)	Implementing highly selective sorption sites in metal-organic frameworks – a force field study	Abstract
P12	Melanie Schneider (Montpellier, France)	Improving ligand screening by exploiting structure ensembles and machine learning	Abstract
P13	Martin Urban (Dortmund, Germany)	Computational structure analysis for membrane-bound potassium channels	Abstract
P14	Vishal Nemaysh (Delhi, India)	Plausible Involvement of K634 and T681 Mutations in Modulation of Tertiary Structure of Human PDGFR-β Protein Kinase Domain by Computational Molecular Dynamics Analysis	Abstract
P15	Birgit J. Waldner (Innsbruck, Austria)	Multiscale Simulation and Experimental Characterization of Epoxy/Polyaniline Nanocomposite Coatings – Towards the Rational Design of Nanocomposite Coatings Used in Corrosion Protection	Abstract
P16	David Wifling (Regensburg, Germany)	Constitutive activity of the human histamine H4 receptor: Computational studies on wild-type and mutant H4R orthologs	Abstract
P17	Hilmi Yavuzer (Bielefeld, Germany)	Rationalizing the enantioselectivity of aldoxime dehydratases	Abstract
P18	Xuejin Zhang (Boehringer Ingelheim, Germany)	Novel Chemical Space Driven By Reaction Network	Abstract
P19	Ibrahim Maqboul (Erlangen, Germany)	Modelling Charge-Transport Pathways in Covalent Organic Frameworks	Abstract