33rd Molecular Modelling Workshop 2019     MGMS Logo
 





poster download (PNG, ~11 MB)
 

Program

 

 

Program: Monday, April 8th 2019
 
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  
14:10-14:40 L1: Svenja J. Wörner
Clarifying the role of 3-body correlations for determining optimal coarse-grained pair potentials
Abstract
14:40-15:10 L2: Christian R. Wick
From Force Fields to QM/MM and back: Modelling chemical change in coenzyme B12 dependent enzymes
Abstract
15:10-16:10 P1: Rochus Schmidt
Force fields for porous coordination polymers - a tricky business
Abstract
16:10-16:30 Coffee break  
16:30-17:00 L3: Tatu Lindroos
Digital Biology for Better Antibody-Drug Conjugates – Modelling Cell-Level Pharmacokinetics
Abstract
17:00-17:30 L4: Lukas Eberlein
Tautomerism of nucleic acid building blocks at ambient and extreme conditions
Abstract
17:30-18:00 L5: Dan Cannon
Performing Hit Identification and Lead Optimization at Very Large Scale
Abstract
18:00-19:00 Annual Meeting of the MGMS-DS e.V.  
19:30 Buffet - Dinner  
 
Program: Tuesday, April 09th 2019
 
08:30-09:00 L6: Christian A. Söldner
Binding of histamine to the H1 receptor: a molecular dynamics study
Abstract
09:00-09:30 L7: Ya Chen
NP-Scout: Machine Learning Models for the Identification and Visualization of the Natural Product-Likeness of Small Molecules
Abstract
09:30-10:00 L8: Julia B. Jasper
Thermodynamic signatures of protein hydration sites and their correlation with ligand features
Abstract
10:00-10:30 Coffee break & Conference photo  
10:30-11:00 L9: Andreas Klamt
COSMOplex: A new paradigm for simulating self-organizing systems
Abstract
11:00-12:00 P2: Ruth Brenk
Structure-based design of riboswitch ligands and selective NMT inhibitors
Abstract
12:00-13:30 Lunch  
13:30-14:15 Poster announcements  
14:15-15:30 Poster session  
15:30-16:00 L10: Tobias Klöffel
Boosting the Scalability of Car-Parrinello Molecular Dynamics for Large-Scale Simulations of Solid-Liquid Interfaces
Abstract
16:00-16:30 Coffee break  
16:30-17:00 L11: Christina de Bruyn Kops
Metabolite Structure Prediction Focused on the Cytochrome P450 Enzyme Family
Abstract
17:00-17:30 L12: Krzysztof K. Bojarski
Computational insights into procathepsin maturation mediated by glycosaminoglycans
Abstract
17:30-18:30 P3: Bernd Meyer
Chemistry at the solid-liquid interface
Abstract
19:00 Social Event at Unicum
(Carl-Thiersch-Straße 9, 91052 Erlangen, open in Google Maps)
 
 
Program: Wednesday, April 10th 2019
 
08:30-09:00 L13: Benedikt Frieg
Mechanism of fully-reversible, pH-sensitive inhibition of human glutamine synthetase by tyrosine nitration
Abstract
09:00-09:30 L14: Christina Nutschel
Large-scale analysis of protein thermostability and detergent tolerance
Abstract
09:30-10:00 L15: Max Niegl
Aero Engines, Computational Chemistry and REACH: How does that match together?
Abstract
10:00-10:30 Coffee break  
10:30-11:00 L16: Gunther Stahl
REAL-ly large-scale Virtual Screening - Traversing Enormous Regions of Chemical Space with the GPU and CPU
Abstract
11:00-11:30 L17: Till El Harrar
Comprehensive description of interactions of ionic liquid ions with BsLipA
Abstract
11:30-12:00 L18: Adrià Gil
Unravelling the Mechanisms of Cytotoxicity for Phenanthroline Derivatives: Interaction with DNA
Abstract
12:00-13:30 Lunch  
13:30-14:00 L19: Sebastian Gsänger
Vipster – A novel editor and visualization tool for periodic structures
Abstract
14:00-14:30 L20: Bernd Engels
Simulation of photo-induced processes at organic-organic interfaces
Abstract
14:30-15:30 P4: Matthias Bremer
Quantum Chemistry in the Design of Liquid Crystals for Display Applications
Abstract
15:30-16:00 Poster & Lecture awards, Closing  

Poster Session

Tuesday, April 09th, 15:30

 
P01 Yannic Alber
(Dortmund, Germany)
Localization of protein-ligand binding thermodynamics Abstract
 
P02 A. Al-Shami
(Rabat, Morocco)
Structural and electronic properties of 2D organic-inorganic halide perovskites Abstract
 
P03 Frank R. Beierlein
(Erlangen, Germany)
A multi-technique approach to DNA structure determination Abstract
 
P04 Sebastian Bothe
(Würzburg, Germany)
Computational approaches to identify small-molecule inhibitors for the N-domain of p97 Abstract
 
P05 Dušan Ćoćić
(Kragujevac, Serbia)
Relative stability of homo- and hetero-bimetallic PD(II) and Pt(II) complexes compared to their mononuclear analogues Abstract
 
P06 Marcus Conrad
(Erlangen, Germany)
Design and optimization of mimetic peptide probes Abstract
 
P07 Lukas Eberlein
(Dortmund, Germany)
Tautomerism of nucleic acid building blocks at ambient and extreme conditions Abstract
 
P08 Till El Harrar
(Jülich, Germany)
Comprehensive description of interactions of ionic liquid ions with BsLipA Abstract
 
P09 David Gnandt
(Freiburg, Germany)
A dielectric theory view of biomolecular charge transfer Abstract
 
P10 Sonja C. Herdlinger
(Innsbruck, Austria)
Pharmacophore-based identification of chemical tool compounds inhibiting 17β-hydroxysteroid dehydrogenase 14 (17β-HSD14) Abstract
 
P11      
 
P12 Christophe Jardin
(Nürnberg, Germany)
Elucidating zinc binding to the voltage-gated proton channel hHv1 using computer simulations Abstract
 
P13 Tatu Lindroos
(Computational Chemistry & Biology)
Digital biology for better antibody-drug conjugates – modelling cell-level pharmacokinetics Abstract
 
P14 Abdu Molhi
(Rabat, Morocco)
Corrosion inhibition of C38 steel in the 1M hydrochloric acid medium by polymer (PGEPPP) Abstract
 
P15 Tobias Müller
(Erlangen, Germany)
Adsorption of organic molecules with high dipole moment on the Au(111) surface Abstract
 
P16 Ohaeri Uchechukwu
(Jos, Nigeria)
Molecular docking studies of compounds from edible mushrooms on prostate cancer protein targets Abstract
 
P17 Simon Schäfer
(Erlangen, Germany)
Computational analysis of human heavy chain CDR3 repertoires: the paradox of tyrosine rich antibodies in memory B cell repertoires Abstract
 
P18 Lars Schumann
(Dortmund, Germany)
Analysis of gating behavior and microscopic water structure in small viral K+-ion channels Abstract
 
P19 Nursel A. Selçuki
(Izmir, Turkey)
Intermolecular interactions between dopamine and promazine using computational methods Abstract
 
P20 Cenk Selçuki
(Izmir, Turkey)
Investigation of the tacrine-saccharin complex: a combined computational and experimental study Abstract
 
P21 Florian Song
(London, UK)
A novel methodology for encoding hydrophobic interactions in atomistic graphs constructed from biomolecular structures Abstract
 
P22 Damien Thomas
(Saint Grégoire, France)
Safety assessment of cosmetic ingredients and chemicals for skin sensitization using QSAR in-silico tool Abstract
 
P23 Chetna Tyagi
(Szeged, Hungary)
Using accelerated molecular dynamics to retrieve conformational ensemble of alamethicin Abstract
 
P24 Navista S. O. Ujiantari
(Innsbruck, Austria)
Comparison of the pharmacophore features of agonists and antagonists in β3-adrenergic receptors Abstract
 
P25 David Wifling
(Regensburg, Germany)
Basal histamine H4 receptor activation: ligand mimicry by the diphenylalanine motif Abstract
 
P26 Florian Wullschläger
(Erlangen, Germany)
Atomistic simulations of chemical graphene exfoliation and carbon nanotube synthesis and of extended defects in bilayer graphene Abstract