37th Molecular Modelling Workshop 2025 MGMS-DS e.V. Logo
MGMS-DS e.V. Logo
37th Molecular Modelling Workshop 2025

 

The workshop book of abstracts is available for download in pdf-format (~48MB).

 

Program: Monday, March 31st 2025
11:00 - 14:00
Registration (Chemikum)
 
14:00 - 14:10
Welcome remarks / Agenda review
NHR@FAU Day
14:10 - 15:00
P1: Renana Gershoni Poranne, Technion – Israel Institute of Technology,
Mission ImPASsible: Decoding Polycyclic Aromatic Systems with Deep Learning
Abstract
15:00 - 15:25
L1: Anna Kahler, FAU Erlangen-Nürnberg
Performance optimization of GROMACS on modern Hardware
Abstract
15:25 - 15:50
L2: Louis Thirion, FAU Erlangen-Nürnberg
A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
Abstract
15:50 - 16:30
Coffee break
16:30 - 16:55
L3: Krzysztof Bojarski, Gdañsk University of Technology
Bridging Molecular Modeling and Machine Learning: New Perspectives on Protein-Glycosaminoglycan Recognition
Abstract
16:55 - 17:20
L4: Damian Suchomski, Gdañsk University of Technology
Molecular modeling of glycosaminoglycan-binding regions on the surface of procatepsin K key to its allosteric regulation
Abstract
17:20 - 17:45
L5: Nicolas Tielker, TU Dortmund
Insights from the first euroSAMPL blind prediction challenge
Abstract
18:00 - 21:00
Poster Session & Buffet - Dinner

 

Program: Tuesday, April 1st 2025
09:00 - 09:50
P2: Jan Meisner, HHU Düsseldorf,
Computational Reaction Discovery and Construction of Reaction Networks
Abstract
09:50 - 10:15
L6: Christian Ritterhoff, FAU Erlangen-Nürnberg
The influence of strain-induced ferroelectricity on the fracture of oxide perovskites
Abstract
10:15 - 11:00
Coffee break & Conference photo
11:00 - 11:25
L7: Tom Frömbgen, University of Bonn
Chiral induction in ionic liquids
Abstract
11:25 - 11:50
L8: Maximilian Tiefenbacher, University of Vienna
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
Abstract
11:50 - 12:15
L9: Debabrata Halder, FAU Erlangen-Nürnberg
Atomic-Scale Insights into the Interaction of Cobaltabis(dicarbollide) with DNA: A Molecular Modelling Perspective
Abstract
12:15 - 14:00
Lunch
14:00 - 14:50
P3: Christoph Bannwarth, RWTH Aachen,
Potential energy surfaces exploration tools for simulation of molecular photophysics and photochemistry
Abstract
14:50 - 15:15
L10: Jesús Lucia Tamudo, Universität Regensburg
First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotor
Abstract
15:15 - 15:40
L11: Martina Hartinger, FAU Erlangen-Nürnberg
Unraveling Excited-State Mechanisms: Computational Insights into Photoswitching
Abstract
15:40 - 16:30
Coffee break
16:30 - 16:55
L12: Maria Fyta, RWTH Aachen
Unraveling the molecular interactions of single nucleobases and amino acids within material openings
Abstract
16:55 - 17:20
L13: Dipti Potdar, University of Helsinki
Molecular dynamics simulations of poly(2-oxazolines) for drug delivery applications.
Abstract
17:20 - 17:45
L14: Moritz Macht, FAU Erlangen-Nürnberg
pH-dependent simulations of API precipitation and dissociation
Abstract
18:00 - 19:00
Annual Meeting of the MGMS-DS e.V.
19:30
MMWS Social Event @ "Steinbach Bräu", Vierzigmannstraße 4, Erlangen

 

Program: Wednesday, April 2nd 2025
09:00 - 09:50
P4: Reinhard Maurer, University of Warwick
Machine-learning-enabled modelling of ultrafast dynamics at surfaces
Abstract
09:50 - 10:15
L15: Nico Kißing, Universität Bremen
Simulating Pressure on Molecules in Implicit Solvation Environments with the X-HCFF and GOSTSHYP methods
Abstract
10:15 - 10:40
L16: Rupam Gayen, FAU Erlangen-Nürnberg
Molecular Dynamics Modelling of Mechanical Activation and Catalysis in Ball-Milling Mechanochemistry
Abstract
10:40 - 11:15
Coffee break
11:15 - 11:40
L17: Jacqueline Calderón, FAU Erlangen-Nürnberg
Metadynamics-based protocols applied to G-protein Coupled Receptors
Abstract
11:40 - 12:05
L18: Frank Beierlein, FAU Erlangen-Nürnberg
Probing DNA/RNA Conformation: A Multi-Technique Approach
Abstract
12:05 - 12:30
L19: Gunther Stahl, OpenEye / Cadence
Automated Identification of Cryptic Pockets for Drug Discovery
Abstract
12:30 - 12:55
Poster & Lecture awards, Closing & Good Bye
14:00 - 16:00
Post-Conference workshop:
ProteinsPlus – Supporting Structure-Based Design on the Web (Chemikum)

 

Poster Session: Monday, March 31st 2025, 18:00
P01
Frank R. Beierlein
FAU Erlangen-Nürnberg
Probing DNA Conformation: A Multi-Technique Approachs
Abstract
P02
Vipul K. Ambasta
FAU Erlangen-Nürnberg
Machine Learning in Predicting Electronic Absorption Properties of Molecules and Materials
Abstract
P03
Piet Ankermann
FAU Erlangen-Nürnberg
Molecular Case Studies of GALC Mutations Causing Krabbe Disease
Abstract
P04
Barıºcan Arıcan
FAU Erlangen-Nürnberg
A Multiscale MD-QM/MM Approach for Modeling Fracture Behavior in Epoxy Resins
Abstract
P05
Abdessamad Belasri
Universität Wuppertal
Computational Investigation of Gas Pollutants Adsorption on Copper Squarate
Abstract
P06
Arsha Cherian
FAU Erlangen-Nürnberg
Influence of Ligand Modifications on Catalyst Positioning in Supported Ionic Liquid Phase (SILP) Systems
Abstract
P07
Olena Denysenko
FAU Erlangen-Nürnberg
A comparative molecular dynamics study of bovine antibodies
Abstract
P08
Rustam Durdyyev
FAU Erlangen-Nürnberg
Impact of reduction, oxidation and ligand modification on the physicochemical properties of magic gold nanoclusters
Abstract
P09
Christiane Ehrt
Universität Hamburg
Mining Macromolecular Binding Interfaces
Abstract
P10
Emily Groß
Universität Regensburg
Computational Studies on Ion Pairing and Hydrogen Bonding
Abstract
P11
Elias Harrer
FAU Erlangen-Nürnberg
Assessing the dynamics of hemithioindigo-based photoswitches using multi-state molecular mechanics
Abstract
P12
Christophe Jardin
PMU Nürnberg
The effect of somatic mutations in the voltage-gated proton channel hHV1 from molecular simulations
Abstract
P13
Nico Kißing
Universität Bremen
Simulating Pressure on Molecules in Implicit Solvation Environments with the X-HCFF and GOSTSHYP methods
Abstract
P14
Max Kroesbergen
FAU Erlangen-Nürnberg
Computing Molecular Excited States and Spectra with Neural-Network-Supported Configuration Interaction
Abstract
P15
Alexander Mielke
Universität Regensburg
Exploring the influence of electron donor and acceptor substituents on photochemical properties of a light-driven molecular nanomotor
Abstract
P16
Jules C. E. Ndongue
FAU Erlangen-Nürnberg
Towards automated exploration of enzymatic reactions
Abstract
P17
Sampanna Pahi
FAU Erlangen-Nürnberg
What is the impact of covalent-network formation on the curing kinetics of thermosets?
Abstract
P18
Philippa Petersen
FAU Erlangen-Nürnberg
What is the role of puckering in the thermal ratcheting steps of HTI based molecular motors?
Abstract
P19
Simon Schäfer
FAU Erlangen-Nürnberg
ManifoldX: A Parallel Wrapper for FoldX with Integrated Structure Preprocessing
Abstract
P20
Marlene Sell
FAU Erlangen-Nürnberg
Optimizing Parameters in Metadynamics Simulations for Free Energy Calculations
Abstract
P21
Fabian Sendzig
TU Dortmund
Solvent-controlled separation of integratively self-sorted supramolecular coordination cages
Abstract
P22
Cyrille N. Tahabo
Universität Mainz
Designing Transmembrane Signaling Systems in Artificial Cells using DNA Structures
Abstract
P23
Dustin Vivod
Forschungszentrum Jülich
Exploring the ionomer-platinum interface in the cathode catalyst layer of polymer electrolyte membrane fuel cells via molecular dynamics simulations
Abstract
P24
Leon Völcker
FAU Erlangen-Nürnberg
Mode of Metal Ligation Governs Inhibition of Carboxypeptidase A
Abstract
P25
Senta Volkenandt
FAU Erlangen-Nürnberg
Exploring bimodal equilibrium in MBD2 protein recognition of methylated CpG dinucleotides
Abstract
P26
Silvana S. Zurmühl
FAU Erlangen-Nürnberg
Detection of pH induced structural changes in helical peptides
Abstract
P27
Anselm H. C. Horn
FAU Erlangen-Nürnberg
NHR@FAU: Booster For Your Atomistic Simulations
Abstract