38th Molecular Modelling Workshop 2026 MGMS-DS e.V. Logo
MGMS-DS e.V. Logo
38th Molecular Modelling Workshop 2026

 

The workshop book of abstracts is available for download in pdf-format (~31MB).

 

 

Program: Monday, March 9th 2026
11:00 - 14:00
Registration (Chemikum)
 
10:00 - 12:00
Pre-Conference workshop:
More than moving pictures: Molecular Dynamics with Desmond (Chemikum)
14:00 - 14:10
Welcome remarks / Agenda review
14:10 - 15:00
Plenary 1: Vlad Cojocaru (Babes Bolyai University, Romania)
Stem cell transcription factors meet chromatin under the computational nanoscope
Abstract
15:00 - 15:25
L1: Leo Christanell (LMU München, Germany)
Using Ab-Initio Simulations and Experimental 31P NMR Chemical Shifts for the Development of Improved Nucleic Acid – Metal Ion Force Fields
Abstract
15:25 - 15:50
L2: Sampanna Pahi (FAU Erlangen-Nürnberg, Germany)
Mechanistic Modeling of Epoxy Reaction Barriers using Network Descriptors
Abstract
15:50 - 16:30
Coffee break
16:30 - 16:55
L3: Silvana S. Zurmühl (FAU Erlangen-Nürnberg, Germany)
Comparison of two AMBER force fields regarding structural changes in pH-responsive helical peptides
Abstract
16:55 - 17:20
L4: Matthias Hennemann (Cepos InSilico, Germany)
Local Properties at Protein-Ligand Interfaces
Abstract
17:30 - 19:00
Poster Session
19:00 - 22:00
Buffet - Dinner

 

Program: Tuesday, March 10th 2026
NHR@FAU Session
09:00 - 09:50
Plenary 2: Antonella DiPizio (TU München, Germany)
AI-Seeded Modeling and Simulations of Chemoreceptor Mechanisms
Abstract
09:50 - 10:15
L5: Jorge A. A. Balderas (FAU Erlangen-Nürnberg, Germany)
Mutations in hSMUG1 and their effect in U/hmU excision: A computational study
Abstract
10:15 - 11:00
Coffee break & Conference photo
11:00 - 11:25
L6: Kristyna Pluhackova (Univ. Stuttgart, Germany)
You shall (not) pass! Molecular selectivity in nanoporous carbon
Abstract
11:25 - 11:50
L7: Barbara K. Lech (Wroclaw University, Poland)
A-type helicity controls efficient nonenzymatic template copying of nucleic acids
Abstract
11:50 - 13:15
Lunch
13:15 - 14:00
Annual Meeting of the MGMS-DS e.V.
13:15 - 14:00
Poster Session (continued)
14:00 - 14:50
Plenary 3: Jonathan Essex (Univ. Southampton, UK)
Grand Canonical Simulations for In Silico Prediction of Fragment Binding Sites, Modes, and Affinities
Abstract
14:50 - 15:15
L8: Thomas Trepl (Univ. Bayreuth)
Time-Resolved Excitation Dynamics in a Supermolecular Light-Harvesting Complex
Abstract
15:15 - 15:35
Bio-Break
15:35 - 16:00
L9: Jonas Kaindl (Schroedinger, Germany)
Let it go: exploring and learning from unbinding pathways
Abstract
16:00 - 16:25
L10: Dustin Vivod (Forschungszentrum Jülich, Germany) Structural and Electrostatic Asymmetry at Charged Platinum–Nafion Thin-Film Interfaces Explored by MD Simulations
Abstract
16:25 - 17:00
Poster & Lecture awards, Closing & Good Bye
17:15 - 19:15
Post-Conference workshop:
ProteinsPlus – Supporting Structure-Based Design on the Web (Chemikum)

 

 

Poster Session: Monday, 17:30 - 19:00 & Tuesday, 13:15 - 14:00
P01
Jorge A. A. Balderas
FAU Erlangen-Nürnberg
Mutations in hSMUG1 and their effect in U/hmU excision: A computational study
Abstract
P02
Lukas Busch
University of Applied Sciences Kaiserslautern
Identification of Structural Determinants for Amyloid Beta Sensing by Formyl Peptide Receptors
Abstract
P03
Olena Denysenko
FAU Erlangen-Nürnberg
Exploring Antibody-Derived Beta Hairpins as Minibinders: A Molecular Dynamics Investigation
Abstract
P04
Christiane Ehrt
University of Hamburg, ZBH - Center for Bioinformatics
Binding Site Comparison with SiteMine for the Functional Annotation of Predicted Protein Structures
Abstract
P05
Frank Beierlein
FAU Erlangen-Nürnberg
DNA-Repair Mechanisms: Molecular Simulations and Computational Alchemy
Abstract
P06
Frank Beierlein
FAU Erlangen-Nürnberg
Base Excision Repair by TDG: A Possible Role of Extrahelical Imino-Tautomers?
Abstract
P07
Anselm Horn
NHR@FAU
NHR@FAU Boosts Your Atomistic Simulations
Abstract
P08
Alina Jansen
TU Berlin
Identifying crucial amino acids in FeS cluster proteins with pKa analysis
Abstract
P09
Christophe Jardin
CPPB PMU Nuremberg
pH-dependent gating of the human voltage-gated proton channel
Abstract
P10
Silja Jenne
FAU Erlangen-Nürnberg
Computational drug design strategy targeting herpesviral kinases
Abstract
P11
Younes Larbi
University of Batna
Theoretical investigation of physicochemical and biological properties of some imidazole derivatives: a DFT approach and molecular docking analysis
Abstract
P12
Moritz Macht
FAU Erlangen-Nürnberg
On the pK of API aggregate surfaces: molecular rationalisation of oral administration drug release models
Abstract
P13
Katharina Munk
UAS Upper Austria
Computational Automation of Pharmacophore Model Optimization
Abstract
P14
Boluwatife Ogunnaiya
Wroclaw University
Molecular Dynamics Investigation of the Role of Mg²⁺ in Nonenzymatic RNA Self-Replication
Abstract
P15
Helena Schatz
FAU Erlangen-Nürnberg
Comparison of two AMBER force fields for investigating the ligand binding properties of maltose-binding protein
Abstract
P16
Debarshee Sengupta
Saarland University
How Phosphorylation Affects Peptide Interaction with Adaptor Domains
Abstract
P17
Rinto Thomas
Philipps University of Marburg
Modeling Diffusion and Permeation Across the Stratum Corneum Lipid Barrie
Abstract
P18
Martin Veitenhansl
FAU Erlangen-Nürnberg
Modelling Reaction-Competent Carboxypeptidase A-PeptideComplexes
Abstract
P19
Jennifer Wölfel
Hochschule Kaiserslautern
Integrating Structure-Based Modelling to Characterize Formyl Peptide Recognition by FPR1 and FPR2
Abstract