34th Molecular Modelling Workshop 2020     MGMS Logo





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
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
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
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
16:50-17:10 L5: Conrad Hübler
Selective complexation of carbohydrates with artificial receptors - A computational challenge
17:10-17:30 L6: Oldamur Holloczki
On the environmental effects of nanoplastics
17:30-17:50 L7: Gianna Pohl
Compound optimization - What we should know about the SAR trends we don't know
18:00-19:00 Annual Meeting of the MGMS-DS e.V.  
19:30 Buffet - Dinner  

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
09:20-09:40 L9: Patrick Melix
Ligand Field Molecular Mechanics applied to MOFs
09:40-10:00 L10: Alexandra Freidzon
Multireference Study of Charge and Energy Transfer in Organic Semiconductors
10:00-10:20 L11: Amin Alibakhshi
Reproducing highly accurate QM interactions via empirical force fields
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
11-10-11:30 L13: Zlatko Brkljaèa
Insights into Mechanism of Proton Translocation Assisted by Membrane Proteins
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
15:20-15:40 L16: Andrea Thorn
Modelling biological data with experimental restraints
15:40-16:00 L17: Slavica Subic
Prediction of Odour (PrOdour) – Data Exploration
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
16:50-17:10 L19: Sören von Bülow
Dynamics of crowded macromolecules from atomistic simulations
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)
09:20-09:40 L21: Özge Özkılınç
Effects of chalcogendiazole groups on EDOT containing conductive polymers
09:40-10:00 L22: Nataša Vuèemiloviæ-Alagiæ
Imidazolium-based Ionic Liquids under the Magnifier of Molecular Simulations
10:00-10:20 L23: Javier Luque Di Salvo
Bottom-up DFT-MD multi-scale modelling of hydrated bulk anion exchange membranes
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
11:10-11:30 L25 Christian Wick
Modelling SILP Catalysis: The Water-Gas-Shift Reaction
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?
14:00-14:20 L27: Anna Kahler
Intrinsic Flexibility and Structural Stability of Proteins
14:20-14:40 L28: Illimar Rekand
Druggability Predictions of Ribonucleic Acid Crystal Structures
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