28th Molecular Modelling Workshop 2014     MGMS Logo





Program: Monday, March 17th 2014
11:30 - 14:00 Registration  
14:00 - 14:15 Welcome & Agenda  
14:15 - 14:40 L01: Johannes Margraf
The Electronic Structure of Amorphous and Graphitic Carbon Nanoparticles
14:40 - 15:05 L02: Thibaud Etienne
A quantitative assessment of electronic transitions' charge-transfer character
15:05 - 15:30 L03: Dzmitry S. Firaha
CO2 absorption in protic ionic liquids
15:30 - 15:55 L04: Philipp Ectors
Nucleation of molecular crystals
15:55 - 16:15 Coffee Break  
16:15 - 16:40 L05: Samo Turk
Scaffold analysis in Python with RDKit and pandas
16:40 - 17:40 Plenary Lecture I: Prof. John Chodera
Redesigning Drug Design
17:40  Annual Meeting of the MGMS-DS  
19:00 Buffet - Dinner  


Program: Tuesday, March 18th 2014
08:30 - 08:55 L06: Tanaporn Uengwetwanit
Optimization of post-docking strategies for hit identification of HCV NS5B polymerase inhibitors
08:55 - 09:20 L07: Hari Narayana Moorthy
Binding Mode prediction of HMG-CoA Reductase Inhibitors Using Molecular Modelling Tools
09:20 - 09:45 L08: Katra Kolšek
An Open source Prediction Tool for Assessing Endocrine Disruption Potential through Nuclear Receptors Binding
09:45 - 10:10 L09: Birgit Waltenberger
Pharmacophore-based discovery of novel inhibitors of the innovative therapeutic target soluble epoxide hydrolase (sEH)
10:10 - 10:30 Coffee Break & Conference Photo  
10:30 - 10:55 L10: Berin Karaman
Development and validation of MM-(GB)SA models for predicting the biological activity of sirtuin inhibitors
10:55 - 11:20 L11: Adriana Supady
First-principles molecular structure search with a genetic algorithm
11:20 - 11:45 L12: Christian Hanke
A marginal stability is required for the guanine-sensing riboswitch to function
11:45 - 13:00 Lunch  
13:00 - 13:25 L13: Birgit Waldner
Explaining protein-protein interfaces in protease recognition with local dynamics and local interactin potentials
13:25 - 13:50 L14: Francesca Vitalini
Speed of Force Fields: Kinetic Comparison of Force Fields in Biological Systems
13:50 - 14:15 L15: Elke Hänsele
DASH: Analysis of microsecond-scale molecular-dynamics trajectories
14:15 - 14:35 Coffee Break  
14:35 - 15:35 Poster Session I  
15:35 - 16:00 L16: Stefania Monteleone
Modeling and Molecular Dynamic Simulations of Calcium Channel Voltage Sensor
16:00 - 16:25 L17: Christian Wick
Self-Consistent Field convergence for Proteins: A Comparison of Full and Localized-Molecular-Orbital Schemes
16:25 - 16:50 L18: Florian Mrugalla
An integral equation theory for ligand design
16:50 - 17:50 Plenary Lecture II: Christofer Tautermann
GPCR structures in drug design: a case study on the residence time of antimuscarinic drugs
18:30 Bierkeller Steinbachbräu  


Program: Wednesday, March 19th 2014
08:30 - 08:55 L19: Antoine Marion
Improving SemiEmpirical (NDDO) methods for Born-Oppenheimer Molecular Dynamics
08:55 - 09:20 L20: Markus Walther
Bismuth, a versatile but often overlooked element
09:20 - 09:45 L21: Heike Thomas
Parameterization of the hpCADD NDDO-based Polarizable Force Field: The NDDO Hamiltonian
09:45 - 10:05 Coffee Break  
10:05 - 11:05 Poster Session II  
11:05 - 11:30 L22: Tina Kollmann
Theoretical characterization and sythesis of gelatin based magnetic hydrogels
11:30 - 11:55 L23: Dr. Thomas Steinbrecher
Large Scale Free Energy Calculations on Congeneric Ligand Series - Applying FEP in Practical Drug Design
11:55 - 13:00 Lunch  
13:00 - 13:35 L24: Prof. Thorsten Koslowski
Sensing Organic Molecules by Charge Transfer through Aptamer-Target Complexes: Theory and Simulation
13:35 - 14:10 L25: Dr. Guido Capitani
Oligomeric interfaces in transmembrane proteins: an analysis
14:10 - 14:45 L26: Prof. Jaroslav Burda
Interaction of metallodrugs with DNA, QM/MM MD study
14:45 Poster & Lecture Awards, Closing  


Poster Session I

Tuesday, 18th March, 14:35-15:35
P01 Muhammad Akram Molecular Modeling of 11ß-hydroxysteroid dehydrogenase type 2 inhibition, glucocorticoid antagonism, and mineralocorticoid agonism for predicting chronic toxic effects of phytochemicals Abstract
P02 Thomas Asche Inorganic-Organic Hybrid Polymers: A Force Field Modeling Approach Abstract
P03 Akin Azizoglu Substituent Effects on the Aromaticity of Cyclopropenium Analogues Abstract
P04 Richard Bartelt MOE interface for multidimensional MOPAC scan calculations using the example of prenylating enzymes Abstract
P05 Thilo Bauer Modeling Charge Transport in SAM-FETs with Quantum Monte Carlo Abstract
P06 Frank Beierlein Ion and pH Effects on Foam Protein Aggregation Abstract
P07 Zlatko Brkljaca Determining the stereochemistry and key excitations in the CD spectra of organic molecules by theoretical methods Abstract
P08 Hanno Dietrich Modelling Self-Assembly of Phosphonic Acid on Aluminum Oxide Surfaces Abstract
P09 / /  
P10 Ahmed El Kerdawy Rigid-Body Molecular Alignment Using Quantum-Mechanics-Derived Local Properties Abstract
P11 Roland Frach Solvation effects on chemical shifts by 3D RISM theory Abstract
P12 Susan Gruner Systematic investigations of protein-protein docking servers for auxin response related proteins Abstract
P13 Elke Hänsele Urotensin-Related Peptide (URP) Long-term Molecular-Dynamics Simulation Abstract
P14 Leonhard Henkes Thermodynamic and kinetic ion selectivity of phospholamban Abstract
P15 Anselm Horn On a Potential Sodium Effect in Fibrillar Amyloid-ß Oligomers Abstract
P16 Hari Moorthy Molecular Modelling Studies on Farnesyltransferase Inhibitors Abstract
P17 Ralf Kling Active-state model of a dopamine D2 receptor - Gαi complex stabilized by aripiprazole-type partial agonists Abstract
P18 Berin Karaman Development and validation of MM-(GB)SA models for predicting the biological activity of sirtuin inhibitors Abstract
P19 Teresa Kaserer In silico predictions of drug-drug interactions caused by CYP1A2, 2C9 and 3A4 inhibition – a comparative study of virtual screening performance Abstract
P20 Patrick Kibies Conformational and tautomer sampling of small molecules in solution with quantum-chemical accuracy Abstract
Please remember to remove your poster on Tuesday`s evening!

Poster Session II

Wednesday, 19th March, 10:05-11:05
P01 Anna Kahler Conformational stability and oligomerization properties of the viral GPCRs US27 and US28 Abstract
P02 Sebastian Lilienthal Understanding adsorption in Zr-organic frameworks: A computational study Abstract
P03 Johannes Markgraf The electronic Structure of Amorpheus and Graphite Carbon Nanoparticles Abstract
P04 Stefania Monteleone Ab initio Modeling of Calcium Channel Voltage-Sensing Domain Abstract
P05 Christof Jäger The hpCADD NDDO-based Polarizable Force Field: Classical Force-Field Potentials and Parameterization Abstract
P06 Giulia Pagani The HPA-1 polymorphism impacts the platelet-specific integrin αIIbß3 by a ripple effect Abstract
P07 Soujanya Pasumarthi An inverse docking approach for identifying new potential Anticancer Targets Abstract
P08 Achim Sandmann Do we need to analyze µs MD simulations differently? Abstract
P09 Achim Sandmann Conformational variability of the p53 core domain Abstract
P10 Michael Schauperl Hydration Properties with Polarizable Multipole Force Fields Abstract
P11 Filip Šebesta Formation of PtII(DACH)Cl2 from PtIV(DACH)Cl4 in the presence of dGMP. DFT study Abstract
P12 / /  
P13 Dmitry Sharapa Cubic C8 – An Aromatic Carbon Cluster? Abstract
P14 Eileen Socher H238N Mutant of Hsp47: Molecular Mechanism of Disrupted Collagen Binding Abstract
P15 Joachim Stump Unexpected Effect of Somatic Mutations on the Affinity of an Antibody by Altering Its Dynamics Abstract
P16 Andreas Truszkowski Extension of molecular fragment based mesoscopic simulation to the biopolymer realm Abstract
P17 Tanaporn Uengwetwanit Optimization of post-docking strategies for hit identification of HCV NS5B polymerase inhibitors Abstract
P18 Birgit Waldner Impact of local dynamics and local interaction potentials on serine protease recognition Abstract
P19 Cem Burak Yildiz Theoretical Study on Silaspiropentanation Reactions of Silacyclopropylidene and Silacyclopropylidenoid Abstract
P20 Dejan Zagorac Overview of modern computational methods in the research of advanced materials from bulk crystals to nanoscale structures Abstract