Program: Monday, February 17th 2020
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
	Topic: Biological systems 1
14:10-14:30	L1: Marcus Conrad Histamine H2 Receptor in complex with Gs protein: a comprehensive molecular dynamics study	Abstract
14:30-14:50	L2: Marko Hanzevacki From the catalytic mechanism of the glycyl radical enzyme pyruvate formate lyase to the dynamics of its activation	Abstract
14:50-15:40	P1:Pavel Jungwirth Electrons in Liquid Ammonia and in Water: From Blue Electrolytes to Bronze Colored Metallic Solutions
15:40-16:10	Coffee break
16:10-16:30	L3: Krzysztof Bojarski Challenges in modeling protein-glycosaminoglycan systems	Abstract
16:30-16:50	L4: Nicolas Tielker A SAMPL journey, or "There and Back Again": From 2 over 5 to 6 and back to square one	Abstract
16:50-17:10	L5: Conrad Hübler Selective complexation of carbohydrates with artificial receptors - A computational challenge	Abstract
17:10-17:30	L6: Oldamur Holloczki On the environmental effects of nanoplastics	Abstract
17:30-17:50	L7: Gianna Pohl Compound optimization - What we should know about the SAR trends we don't know	Abstract
18:00-19:00	Annual Meeting of the MGMS-DS e.V.
19:30	Buffet - Dinner

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Program: Tuesday, February 18th 2020
	Topic: QM/ Materials
09:00-09:20	L8: Nils Zimmermann Potential of Electrostatics-Finite Ion Size (PfEFIS) method: towards automatic ion diffusion network analysis in solids	Abstract
09:20-09:40	L9: Patrick Melix Ligand Field Molecular Mechanics applied to MOFs	Abstract
09:40-10:00	L10: Alexandra Freidzon Multireference Study of Charge and Energy Transfer in Organic Semiconductors	Abstract
10:00-10:20	L11: Amin Alibakhshi Reproducing highly accurate QM interactions via empirical force fields	Abstract
10:20-10:50	Coffee break & Conference photo
	Topic: Biological Systems 2
10:50-11:10	L12: Sabahuddin Ahmad Understanding the substrate access mechanism in Phospholipase A from Pseudomonas aeruginosa	Abstract
11-10-11:30	L13: Zlatko Brkljaèa Insights into Mechanism of Proton Translocation Assisted by Membrane Proteins	Abstract
11:30-12:20	P2: Birgit Strodel Modelling peptide aggregation influenced by in vivo conditions
12:20-13:30	Lunch
13:30-15:00	Poster session
	Topic: New methods
15:00-15:20	L14: Tim Knehans Rapid Exploration of Synthetically Tractable Chemical Space for Hit-To-Lead & Lead Optimization Kinematic Flexibility Analysis of Kinase Activation Loops	Abstract
15:20-15:40	L16: Andrea Thorn Modelling biological data with experimental restraints	Abstract
15:40-16:00	L17: Slavica Subic Prediction of Odour (PrOdour) – Data Exploration	Abstract
16:00-16:30	Coffee break
	Topic: Sampling
16:30-16:50	L18: Laura Schulz Sampling of Ligand-Induced Conformational Changes in Renin and Factor VIIa	Abstract
16:50-17:10	L19: Sören von Bülow Dynamics of crowded macromolecules from atomistic simulations	Abstract
17:10-18:00	P3: Charles Laughton Enhancing conformational sampling with machine learning and the cloud
19:00	Social Event at Steinbach Bierkeller (Vierzigmannstraße 4, 91054 Erlangen, open in Google Maps)

   

Program: Wednesday, February 19th 2020
	Topic: Liquids and Interfaces
09:00-09:20	L20: Akinjide Oluwajobi Atomistic Modelling of High Entropy Alloys (HEA)	Abstract
09:20-09:40	L21: Özge Özkılınç Effects of chalcogendiazole groups on EDOT containing conductive polymers	Abstract
09:40-10:00	L22: Nataša Vuèemiloviæ-Alagiæ Imidazolium-based Ionic Liquids under the Magnifier of Molecular Simulations	Abstract
10:00-10:20	L23: Javier Luque Di Salvo Bottom-up DFT-MD multi-scale modelling of hydrated bulk anion exchange membranes	Abstract
10:20-10:50	Coffee break
10:50-11:10	L24: Ateeque Malani Adsorption of Ions at Solid-Liquid Interface: Role of Ion Hydration Structure and Energies	Abstract
11:10-11:30	L25 Christian Wick Modelling SILP Catalysis: The Water-Gas-Shift Reaction	Abstract
11:30-12:20	P4 Barbara Kirchner Insights into ionic and molecular liquids and their interfaces from computational chemistry
12:20-13:40	Lunch
	Topic: Biological Systems 3
13:40-14:00	L26: Christina C. Roggatz Histamine – a signalling cue influenced by fluctuating environmental conditions and climate change?	Abstract
14:00-14:20	L27: Anna Kahler Intrinsic Flexibility and Structural Stability of Proteins	Abstract
14:20-14:40	L28: Illimar Rekand Druggability Predictions of Ribonucleic Acid Crystal Structures	Abstract
14:40-15:30	P5: Petra Imhof Recognition and specificity in protein-DNA interactions - insight from molecular simulations
15:30-15:50	Poster & Lecture awards, Closing

Poster Session Tuesday, February 18th, 13:30
P01	Sabahuddin Ahmad (Düsseldorf, Germany)	Understanding the substrate access mechanism in Phospholipase A from Pseudomonas aeruginosa	Abstract
P02	Amin Alibakhshi (Kiel, Germany)	Reproducing high accuracy QM interactions via empirical force fields	Abstract
P03	Felix Bänsch (Recklinghausen/Jena, Germany)	A new approach to DPD repulsion parameter estimation	Abstract
P04	Marcel Baltruschat (Dortmund, Germany)	Machine learning meets pKa	Abstract
P05	Filippo Balzaretti (Bremen, Germany)	Water contaminants on different models of rutile TiO2 - a DFT(B) / FF approach	Abstract
P06	Frank R. Beierlein (Erlangen-Nürnberg, Germany)	Probing DNA conformation: a multi-technique approach	Abstract
P07	Iga D. Biskupek (Gdañsk, Poland)	Studying conformational transitions of selected proteins using UNRES coarse-grained simulations with Lorentzian restraints	Abstract
P08	Manuel Deubler (Erlangen-Nürnberg, Germany)	Disarming the glycan shield of HIV: broadly neutralizing antibody PGT122 against HIV	Abstract
P09	Lukas Eberlein (Dortmund, Germany)	Nucleic acid building blocks: The role of tautomerism	Abstract
P10	Lennart Eisel (Dortmund, Germany)	A QM/SQM embedded cluster RISM approach for predicting EPR parameters of protein-bound nitroxide spin probes	Abstract
P11	Enrico Gandini (Milan, Italy)	Computational Studies of Antifreeze Peptides	Abstract
P12	Kevin Höllring (Erlangen-Nürnberg, Germany)	Influence of self-organization induced local clustering on self-diffusion of [CnMIm+] [NTf2-] in bulk and nanoconfined systems	Abstract
P13	Michael C. Hutter (Saarbrücken, Germany)	Druggability prediction using gene ontology terms	Abstract
P14	Julia B. Jasper (Frankfurt, Germany)	What can we learn from local water happiness?	Abstract
P15	Sascha Jung (Dortmund, Germany) (Erlangen, Germany)	Protonation effects of endothiapepsin-fragment complexes	Abstract
P16	Jonas Kaindl (Erlangen-Nürnberg, Germany)	Metadynamics Simulations Reveal Binding of PAR2 to its Trypsin Activated N-terminus	Abstract
P17	Jan Kaiser (Freiburg, Germany)	Monte Carlo simulation and thermodynamic integration applied to protein charge transfer	Abstract
P18	Mattia Livraghi (Erlangen-Nürnberg, Germany)	Highly cross-linked epoxy networks under mechanical strain	Abstract
P19	Fidele Ntie-Kang (Buea/Halle/Prague, Cameroon/Germany/Czech Republic)	Discovery of histone deacetylase inhibitors and HIV-1 latencyreversing agents by large-scale virtual screening	Abstract
P20	Lalehan Oktay (Istanbul, Turkey)	Targeted in silico screening of small molecule databases against breast cancer	Abstract
P21	Simon Schäfer (Erlangen-Nürnberg, Germany)	Mind the gap - linking crystal structures and sequences without misrepresentation in antibody research	Abstract
P22	Jonas Schaub (Jena, Germany)	Rule-based in-silico fragmentation for the analysis of natural product chemical space	Abstract
P23	Maximilian F. Schmidt (Erlangen-Nürnberg, Germany)	Hybridization of β-adrenergic agonists and antagonists confers G protein bias	Abstract
P24	David C. Schröder (Bielefeld, Germany)	Structure Determination of Peptides and Peptidotriazoles by MD Simulations	Abstract
P25	Laura Schulz (Frankfurt, Germany)	Sampling of ligand-induced conformational changes in renin and factor VIIa	Abstract
P26	Slavica Subic (Erlangen-Nürnberg, Germany)	Prediction of odour (PrOdour) – data exploration	Abstract
P27	Navista S. O. Ujiantari (Innbruck/Yogyakarta, Austria/Indonesia)	Pharmacophore-based virtual screening to identify new β3-adrenergic receptor agonists	Abstract
P28	Emire Uyanık (Ankara, Turkey)	Design of thiophene and thiadiazoloquinoxaline containing semiconducting polymer	Abstract
P29	Vincent Stegmaier (Berlin, Germany)	Protonation dynamics in cytochrome c oxidase	Abstract
P30	Sören von Bülow (Frankfurt, Germany)	Dynamics of crowded macromolecules from atomistic simulations	Abstract
P31	Marius Wenz (Berlin, Germany)	In search of binding competent structures of the tWW domain using classical molecular dynamics simulations	Abstract
P32	Sandro Wrzalek (Berlin, Germany)	Identification of conformational states and transitions in between from molecular dynamics trajectories and vibrational signatures	Abstract
P33	Karolina Ziêba (Gdañsk, Poland)	Simulations of the membrane proteins in the lipid bilayer with the UNRES coarse-grained force field	Abstract