36th Molecular Modelling Workshop 2024 MGMS-DS e.V. Logo
36th Molecular Modelling Workshop 2024


The workshop book of abstracts is available for download in pdf-format (~34MB).


Program: Monday, March 4th 2024
11:00 - 14:00
Registration (Chemikum)
10:00 - 12:00
Pre-Conference workshop:
ProteinsPlus – Supporting Structure-Based Design on the Web (Chemikum)
11:15 - 12:10
Satellite-Event (Hörsaal C1, Chemikum):
Prof. Alexandre Tkatchenko, University of Luxemburg
Towards Quantum Force Fields Using Quantum Charged Oscillators

No registration or fee required!
14:00 - 14:10
Welcome remarks / Agenda review
NHR@FAU Session
14:10 - 14:35
L1: Mohamadhosein Nosratjoo, University of Manchester
DL_FFLUX: A Machine-Learned Polarisable Force Field For Molecular Dynamics Simulations With Knowledgeable Atoms
14:35 - 15:00
L2: Aleksandr Zlobin, Leipzig University
Charges and boundary terms: easy ways to spoil your QM/MM(MD) results
15:00 - 15:50
Plenary 1: Dr. Andreas W. Götz, San Diego Supercomputer Center
GPU accelerated QM/MM molecular dynamics simulations of biomolecular systems
15:50 - 16:30
Coffee break
16:30 - 16:55
L3: Moritz Macht, FAU Erlangen-Nürnberg
Molecular Modelling of Drug Formulation: From "tailor-made" Force Field to Stability Analysis of Carbamazepine Crystals
16:55 - 17:20
L4: Rukmankesh Mehra, Indian Institute of Technology Bhilai
Computing Viral Fitness: Towards a structure-based approach
17:20 - 17:45
L5: Jonas Kaindl, Schrödinger GmbH
Is The Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
18:00 - 19:00
Annual Meeting of the MGMS-DS e.V.
Buffet - Dinner


Program: Tuesday, March 5th 2024
09:00 - 09:25
L6: Emília Valença Ferreira de Aragão, University of Montpellier
Modeling of liquid-liquid extraction of salts between an aqueous phase and a microemulsion
09:25 - 09:50
L7: Lara Žiberna, University of Montpellier
Understanding interface formation and extractant distribution at the liquid-liquid interface
09:50 - 10:15
L8: Matthias Hennemann, CEPOS InSilico GmbH
Large-scale CI: Band Gaps and Excited States in EMPIRE'24
10:15 - 10:55
Coffee break & Conference photo
10:55 - 11:20
L9: Işılay Öztürk, University of Cagliari
Systematic investigation of chelator-radiometals compounds by quantum chemical methods and molecular MD simulations
11:20 - 12:10
Plenary 2: Matthias DeGroote, Boehringer Ingelheim B.V.
A perspective on Drug-Design with quantum computers
12:10 - 13:30
13:30 - 15:00
Poster Session
15:00 - 15:25
L10: Patrick Duchstein, FAU Erlangen-Nürnberg
Calcium carbonate – an “unwanted material”
15:25 - 15:50
L11: Erwann Guillam, University of Montpellier
Molecular prediction of water transfer in water-octanol interfaces for liquid-liquid extraction
15:50 - 16:10
Coffee break
16:10 - 16:35
L12: Diego Liberati, National Council Research of Italy
Integrating inferences simulation and deduction in molecular modeling
16:35 - 17:00
L13: Christiane Ehrt, University of Hamburg
Binding Site Prediction and Characterization with DoGSite3 – Method and Applications
17:00 - 17:25
L14: Yilmaz Ozkilic, MPI for Dynamics of Complex Technical Systems, Magdeburg
Umbrella sampling identification of the elusive ´out´ conformational state of kynurenine 3-monooxygenase
17:25 - 18:15
Plenary 3: Sereina Riniker, ETH Zürich
Efficient free-energy calculations with a multi-state method
MMWS Social Event @ "Steinbach Bräu", Vierzigmannstraße 4, Erlangen


Program: Wednesday, March 6th 2024
09:00 - 09:25
L15: Albert Poater, University of Giroa
DFT drives catalysis by predictions
09:25 - 09:50
L16: Michael Strobl, TU Dortmund
Tautomerization prediction as a testbed for theory-based experimental uncertainty analysis
09:50 - 10:40
Plenary 4: Val Gillet, University Sheffield
Reaction-based De Novo Design
10:40 - 11:10
Coffee break
11:10 - 11:35
L17: Malte Schokolowski, University of Hamburg
Multiple molecular superpositioning with a common core structure
11:35 - 12:00
L18: Katarina Stanciakova, OpenEye, Cadence Molecular Sciences
Accurate Binding Pose Predicton with Induced-Fit Posing (IFP)
12:00 - 12:25
L19: Milan Koèí, Academy of Science Czech Republic
FireCore for modeling of self-assembling organic molecules on ionic substrates
12:25 - 12:50
L20: Marina Günthert, FAU Erlangen-Nürnberg,
ML prediction of photoluminescence from high-throughput density functional theory ground state properties on the example of Cs2AgxNa1−xBiyIn1−yCl6
12:50 - 13:15
Poster & Lecture awards, Closing & Good Bye
14:00 - 16:00
Post-Conference workshop:
Schrödinger Workshop: A beginners’ guide to Structure Based Design (Chemikum)


Poster Session: Tuesday, March 5th 2024, 13:30 - 15:00
Jorge Antonio Amador Balderas
FAU Erlangen-Nürnberg
Insight into the active site conformation of DNA repair enzyme MBD4 from molecular simulations
Bariscan Arican
FAU Erlangen-Nürnberg
Modeling fracture formation and propagation in cured epoxy resins under mechanical stress
Emma Armstrong
University of Sheffield
Water Ordering at Aqueous CaCO3 Interfaces and the Interfacial Entropy of Formation
Frank Beierlein
FAU Erlangen-Nürnberg, NHR@FAU
In Silico Study of Binding of Camptothecin-Based Pro-Drugs to Human Carboxylesterase 2
Jan Borchert
TU Dortmund
Free energy surfaces of the ion conduction through the small viral potassium channel KcvPBCV-1
Jacqueline Calderon
FAU Erlangen-Nürnberg
Understanding α,γ-peptide efficacy and binding selectivity in the neuropeptide Y Y4-receptor
Arsha Cherian
FAU Erlangen-Nürnberg
Investigation of the impact of dissolved H2 on the surface properties of ionic liquids
Christian Chodun
TU Dortmund
EC-RISM/MPNN-based hydration free energy models with application to tautomer equilibria
Christiane Ehrt
University of Hamburg
Binding Site Prediction and Characterization with DoGSite3 – Method and Applications
Olena Denysenko
FAU Erlangen-Nürnberg
Identification and structural characterization of peptidic ligands for novel antiviral strategies against SARS-CoV-2
Rustam Durdyyev
FAU Erlangen-Nürnberg
Molecular simulation of separation of C60 and coronene in silica nanopores
Dilsah Nur Elmaci
MPI for Dynamics of Complex Technical Systems
The Role of Disulfide Bonds in Structural Stability and Dynamics of Human TFF1
Alena Endres
Heinrich Heine University Düsseldorf
Computational studies of substrate binding modes of PET44
Jules Cesar Epee Ndongue
FAU Erlangen-Nürnberg
Towards a judicious choice of degrees of freedom to sample reaction paths of enzymatic reactions
Rupam Gayen
FAU Erlangen-Nürnberg
Molecular Modelling of a Mechanochemical reaction: The Case of 18-Crown-6 Ether and KCl
Tadeu Luiz Gomes Cabral
University of Campinas
Chiral Interactions at the Molecular Level: Insights from NMR and Computational Studies
Metehan Ilter
MPI for Dynamics of Complex Technical Systems
Exploring the Multi-Stage Catalytic Cycle of Cezanne-1 through MD Simulations
Anna Kahler
Improving MD performance on HPC clusters through in-depth hardware knowledge and advanced program usage
Harald Lanig
FAU Erlangen-Nürnberg
Boost your Atomistic Simulations via NHR@FAU
Stefan Maste
TU Dortmund
The accuracy limit of aqueous chemical shift predictions
Carolin Müller
FAU Erlangen-Nürnberg
The alchemy of light: computational investigation of photoswitches and photomotors
Fareed Muhammad Mazhar
University of Verona
In silico investigation of nonsynonymous single nucleotide polymorphisms in BCL2 apoptosis regulator gene to design novel protein-based drugs against cancer
Eduard Neu
FAU Erlangen-Nürnberg
Elucidating Structural Determinants of Biased Signaling at the 5-HT1A G Protein-Coupled Receptor through Molecular Dynamics Simulations
Sampanna Pahi
FAU Erlangen-Nürnberg
Impact of Curing dynamics on the Microstructure and Properties of Epoxy Thermosets
Ana Beatriz Salazar-Arriaga
Universidad Autónoma de México (UNAM)
Contaminant desorption from a dolomite plate with synthetic and bio surfactant molecules: A Molecular Dynamics study
Simon Schäfer
FAU Erlangen-Nürnberg
From Computational Analysis to Immune Evasion: Understanding the Interaction between SARS-CoV-2 Spike Protein and Antibodies
Nicolas Tielker
TU Dortmund
Influence of conformational ensemble models on the prediction of toluene-water partition coefficients
Emília Valença Ferreira de Aragão
University of Montpellier
Modeling of liquid-liquid extraction of salts between an aqueous phase and a microemulsion
Achim Zielesny
Westphalian University of Applied Sciences
An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package