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		(retracted)
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		(retracted)
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		(retracted)
P15	Tobias Müller (Erlangen, Germany)	Adsorption of organic molecules with high dipole moment on the Au(111) surface	Abstract
P16		(retracted)
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	Anselm H.C. Horn (Erlangen, Germany)	Role of N-terminal residues for structural stability of triangular Aβ40 fibrillar oligomers
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