31st Molecular Modelling Workshop 2017     MGMS Logo





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?
15:15-15:40 L1: Thien Anh Le (U Würzburg)
Rational design of covalent inhibitors
15:40-16:05 L2: Susanne Hermans (U Düsseldorf)
Virtual screening for ligands with predefined dynamic allosteric response
16:05-16:30 L3: Oliver Lemke (FU Berlin)
One-step protein labeling with the tubulin tyrosine ligase - Substrate scope explained by computational studies
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
17:15-17:40 L5: Birgit Waldner (U Innsbruck)
Explaining Electrostatic Serine Protease Substrate Readout Similarity
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
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
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
09:45-10:10 L9: Dr. Christoph Gertzen (U Düsseldorf)
Dimerization Interfaces of the GPCR TGR5 Revealed by Integrative Modeling
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
11:00-12:00 P2: Ivan Coluzza (U Wien)
Learning from natural molecular machines: the artificial chaperonin
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
15:10-15:35 L12: Eric Schulze (MPI Magdeburg)
Conformational Dynamics of Glycoproteins
15:35-16:00 L13: Carl Mensch (U Antwerpen)
Towards a standardized characterization of solution phase protein structure using Raman optical activity
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
16:55-17:20 L15: Dr. Johannes Margraf (U Florida)
Describing Difficult Singlet/Triplet Splitting Problems With Coupled Cluster Theory
17:20-17:45 L16: Robert Stepic (U Erlangen)
Water Gas-Shift Reaction Catalysis by Ruthenium Based Complexes
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
08:55-09:20 L18: Jonathan Bogaerts (U Antwerpen)
Raman optical activity for drug discovery: Structural characterization of artemisinin derivatives in solution
09:20-09:45 L19: Dr. Stephan Ehrlich (Schrödinger)
AutoTS: An automated transition state search tool
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
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.
12:05-12:30 L22: Dr. Abdella Ousaa (U Thinghir)
QSTR analysis and combining DFT of the toxicity of heterogeneous phenols
12:30-14:00 Lunch  
14:00-15:00 P3: Jordi Mestres (IMIM Barcelona)
Systems Approaches to Drug Safety
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