Publications

Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko, Philipp Marquetand, Leticia González, and Julia Westermayr. SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics. Chem. Sci., (15)38:15880-15890, The Royal Society of Chemistry, 2024. [PUMA: SpaiNN dynamics equivariant excited-state imported message molecular nonadiabatic passing yaff] URL

Davide Sala, Diego Del Alamo, Hassane S Mchaourab, and Jens Meiler. Modeling of protein conformational changes with Rosetta guided by limited experimental data. Structure, (30)8:1157--1168.e3, Elsevier BV, August 2022. [PUMA: EPR Rosetta biology changes conformational dynamics integrative modeling molecular protein refinement spectroscopy structural structure topic_lifescience zno]