Conference Time: 10th May 2024, 01:09:08am CEST
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S26.02: Solvation models and Molecular Dynamis
Time:
Tuesday, 19/Mar/2024:
4:30pm - 6:30pm
Session Chair: Feliks Nüske Session Chair: Sebastian Matera
Location: G22/209 Conference Room 209 in Building 22; size: 40
Presentations
4:30pm - 5:10pm Exploring Electrostatic Effects in Aqueous Nanosystems: From Continuum Models to Classical Force Field Simulations and Machine Learning
P. Loche
EPFL, Switzerland
5:10pm - 5:30pm A L^2 maximum principle on the disk with applications to continuum solvation models
T. Carvalho Corso 1 , B. Stamm1 , A. Jha1 , M. Hassan2
1 University of Stuttgart; 2 EPFL, Switzerland
5:30pm - 5:50pm Julia MolSim: Bridging the Gap between Mathematical Research and Practical Applications in Molecular Simulations
C. Travelletti , M. Herbst
EPFL, Switzerland
5:50pm - 6:10pm Complex Activation and Catalytic Cycles of Deubiquitinylase Enzymes
M. Ilter , M. Stein
Max Planck Institute for Dynamics of Complex Technical Systems, Magdeburg
6:10pm - 6:30pm Molecular dynamics-based investigation of polymer fracture
M. Ries , F. Weber, P. Steinmann, S. Pfaller
FAU Erlangen-Nürnberg
