Program: Monday, March 27th 2017
11:30-14:00	Registration
14:00-14:15	Welcome remarks / Agenda review
14:15-15:15	P1: Richard Lewis (Norvartis) 25 years in Pharma: What has changed in the industry since 1991?	Abstract
15:15-15:40	L1: Thien Anh Le (U Würzburg) Rational design of covalent inhibitors	Abstract
15:40-16:05	L2: Susanne Hermans (U Düsseldorf) Virtual screening for ligands with predefined dynamic allosteric response	Abstract
16:05-16:30	L3: Oliver Lemke (FU Berlin) One-step protein labeling with the tubulin tyrosine ligase - Substrate scope explained by computational studies	Abstract
16:30-16:50	Coffee break
16:50-17:15	L4: Dr. Simone Brogi (U Siena) Combination of in silico Approaches to Identify Fluorescent Probes Preventing PrPSc Replication in Prion Diseases	Abstract
17:15-17:40	L5: Birgit Waldner (U Innsbruck) Explaining Electrostatic Serine Protease Substrate Readout Similarity	Abstract
17:45-18:45	Annual Meeting of the MGMS-DS
19:00	Buffet - Dinner

 

Program: Tuesday, March 28th 2017
08:30-08:55	L6: Achim Sandmann (U Erlangen) Effects of Protein Side Chain Intercalation in DNA Binding	Abstract
08:55-09:20	L7: Stevan Aleksic (FU Berlin) Structural Basis for the Recognition of the Proline Rich Sequences by FBP-21 tandem-WW domains	Abstract
09:20-09:45	L8: Martin Urban (TU Dortmund) Relation between K+ channel gating and sequence specific helix distortions by a joint experimental and molecular dynamics simulation approach	Abstract
09:45-10:10	L9: Dr. Christoph Gertzen (U Düsseldorf) Dimerization Interfaces of the GPCR TGR5 Revealed by Integrative Modeling	Abstract
10:10-10:35	Coffee break & Conference photo
10:35-11:00	L10: Hanna Juhola (TU Tampere) The role of the membrane in neurotransmitter interactions with their receptors	Abstract
11:00-12:00	P2: Ivan Coluzza (U Wien) Learning from natural molecular machines: the artificial chaperonin	Abstract
12:00-13:30	Lunch
13:30-14:45	Poster Session I
14:45-15:10	L11: Dusan Petrovic (FZ Jülich) Enzyme Evolution and Design with Hamiltonian Replica Exchange Molecular Dynamics	Abstract
15:10-15:35	L12: Eric Schulze (MPI Magdeburg) Conformational Dynamics of Glycoproteins	Abstract
15:35-16:00	L13: Carl Mensch (U Antwerpen) Towards a standardized characterization of solution phase protein structure using Raman optical activity	Abstract
16:00-16:30	Coffee break
16:30-16:55	L14: Dr. Christof Jäger (U Nottingham) Towards Engineering Radical Enzymes - Thermodynamic Reaction Profiling and Mechanistic Insights into QueE	Abstract
16:55-17:20	L15: Dr. Johannes Margraf (U Florida) Describing Difficult Singlet/Triplet Splitting Problems With Coupled Cluster Theory	Abstract
17:20-17:45	L16: Robert Stepic (U Erlangen) Water Gas-Shift Reaction Catalysis by Ruthenium Based Complexes	Abstract
18:30	Bierkeller

 

Program: Wednesday, March 29th 2017
08:30-08:55	L17: Stefan Bauroth (U Erlangen) Molecular modelling and time resolved spectroscopy of electron transfer events in mid-sized molecular donor-acceptor-systems	Abstract
08:55-09:20	L18: Jonathan Bogaerts (U Antwerpen) Raman optical activity for drug discovery: Structural characterization of artemisinin derivatives in solution	Abstract
09:20-09:45	L19: Dr. Stephan Ehrlich (Schrödinger) AutoTS: An automated transition state search tool	Abstract
09:45-10:10	L20: Lena Kalinowsky (U Frankfurt) A Diverse Benchmark Data Set for the Validation of Scoring Functions based on 3D Matched Molecular Pairs	Abstract
10:10-10:40	Coffee break
10:40-11:40	Poster Session II
11:40-12:05	L21: Dr. Gunther Stahl (OpenEye) Conformational Sampling of Macrocycles: Recent Progress.	Abstract
12:05-12:30	L22: Dr. Abdella Ousaa (U Thinghir) QSTR analysis and combining DFT of the toxicity of heterogeneous phenols	Abstract
12:30-14:00	Lunch
14:00-15:00	P3: Jordi Mestres (IMIM Barcelona) Systems Approaches to Drug Safety	Abstract
15:00	Poster & Lecture awards, Closing

Poster Session I Tuesday, March 28th, 13:30
P01	Stevan Alesić (Berlin, Germany)	Structural basis fort he recognition oft he proline rich sequences by FBP-21 tandem-WW domains	Abstract
P02	Ahmed T. Ardjani (Tlemcen, Algeria)	Computational study of the antioxidant activity of 4-(5-chloro-2-hydroxy-phenylamino)-4-oxobut-2-enoic acid analogs using quantum-chemistry descriptors and molecular modeling	Abstract
P03	Frank Beierlein (Erlangen, Germany)	DNA-Dye-Conjugates for Detecting Nucleic Acids in Live Cells	Abstract
P04	Luka Bilić (Zagreb, Croatia)	P(TMG)3: elusive or synthetically accessible phosphane	Abstract
P05	Ebru Çetin (Istanbul, Turkey)	Modeling and characterization of selective ligand for β-adrenoceptors	Abstract
P06	Giulia Chemi (Siena, Italy)	Computational studies of NBDHEX as Giardia duodenalis thioredoxin reductase (gTrxR) inhibitor	Abstract
P07	Illija N. Cvijetić (Belgrade, Serbia)	Target fishing docking studies of novel aryldiketo acids with promising antibacerial activity toward MDR strains	Abstract
P08	Christina de Bruyn Kops (Hamburg, Germany)	Alignment-based method for the prediction of sites of metabolism of xenobiotics	Abstract
P09	Benedikt Diewald (Erlangen, Germany)	Molecular dynamics study oft he hapten-binding antibody B1-8	Abstract
P10	Lukas Eberlein (Dortmund, Germany)	High pressure effects on spectroscopic and thermodynamic properties of small biomolecules	Abstract
P11	Stephan Ehrlich (Schrödinger, Germany)	Virtual screening performance and core-hopping potential of common pharmacophore hypotheses derived from Phase’s novel pharmacophore feature-based shape alignment	Abstract
P12	Daniela Eisenschmidt (Halle, Germany)	Semiempirical calculations of Thlaspi arvense thiocyanate forming protein (TFP) product formation	Abstract
P13	Duygu Emir (Balikesir, Turkey)	A computational study on molecular structure and spectral properties of halogenated sumanene	Abstract
P14	John Ewalt (Hawai, USA)	Water exchange at the beta-barrel ‚holes‘ of several far-red fluorescent proteins	Abstract
P15	Nils-Ole Friedrich (Hamburg, Germany)	Benchmarking commercial conformer ensemble generators	Abstract
P16	Marko Hanževački (Zagreb, Croatia)	The influence of chemical change on protein dynamics: a case study with pyruvate formate-lyase	Abstract
Please remember to remove your poster afterwards!
Poster Session II Wednesday, March 29th, 10:40
P01	Nadine Homeyer (Dundee, UK)	Finding the lock for a key – identification of the targets of screening hit molecules	Abstract
P02	Anselm H. C. Horn (Erlangen, Germany)	Role of N-terminal residues for structural stability of triangular Aβ40 fibrillary oligomers	Abstract
P03	Michael C. Hutter (Saarbrücken, Germany)	All around CYP106A2: the many faces of molecular modelling	Abstract
P04	Hanna Juhola (Tampere, Finland)	The role of the membrane in neurotransmitter interactions with their receptors	Abstract
P05	Lena Kalinowski (Frankfurt, Germany)	A diverse benchmark data set for the validation of scoring functions based on 3D matched molecular pairs	Abstract
P06	Oliver Lemke (Berlin, Germany)	One-step protein labeling with the tubulin tyrosine ligase – substrate scope explained by computational studies	Abstract
P07	Dominik Munz (Erlangen, Germany)	What makes a palladium terminal oxo stable?	Abstract
P08	Abdellah Ousaa (Meknes, Morocco)	QSTR analysis and combining DFT of the toxicity of heterogenous phenols	Abstract
P09	Achim Sandmann (Erlangen, Gemany)	Effects of protein side chain intercalation in DNA binding	Abstract
P10	Dimitry I. Sharapa (Erlangen, Germany)	Accurate intermolecular potential for the C60 dimer	Abstract
P11	Eileen Socher (Erlangen, Germany)	Structural investigation of the E. coli proteins HdeA and YmgD by MD simulations	Abstract
P12	Christian A. Söldner (Erlangen, Germany)	Binding of glycolipids tot he macrophage surface receptor mincle	Abstract
P13	Nicolas Tielker (Dortmund, Germany)	The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pKa and cyclohexane-water logD	Abstract
P14	Karina van den Broek (Essen, Germany)	Mesoscopic simulaton of the membrane disrupting activity of the cyclotide kalata B1	Abstract
P15	Dustin Vivod (Erlangen, Germany)	Molecular dynamics studies on the pH-dependent mechanism of phosphonic acid adsorption of anatase (101)	Abstract
P16	Christian R. Wick (Zagreb, Croatia)	Modelling the reactions catalysed by coenzyme B12-dependent enzymes: accuracy and cost-quality balance.	Abstract