Publications (11)
Beyond Ensembles: Simulating All-Atom Protein Dynamics in a Learned Latent Space
Aditya Sengar, Jiying Zhang, Pierre Vandergheynst +1
Simulating the long-timescale dynamics of biomolecules is a central challenge in computational science. While enhanced sampling methods can accelerate these simulations, they rely…
An upper limit on late accretion and water delivery in the Trappist-1 exoplanet system
Sean N. Raymond, Andre Izidoro, Emeline Bolmont +9
The Trappist-1 system contains seven roughly Earth-sized planets locked in a multi-resonant orbital configuration, which has enabled precise measurements of the planets' masses and…
The effect of lightning on the atmospheric chemistry of exoplanets and potential biosignatures
Patrick Barth, Eva E. Stüeken, Christiane Helling +2
Lightning has been suggested to play a role in triggering the occurrence of bio-ready chemical species. Future missions (PLATO, ARIEL, HWO, LIFE) and ground-based ELTs will investi…
MOVES IV. Modelling the influence of stellar XUV-flux, cosmic rays, and stellar energetic particles on the atmospheric composition of the hot Jupiter HD 189733b
Patrick Barth, Christiane Helling, Eva E. Stüeken +7
Hot Jupiters provide valuable natural laboratories for studying potential contributions of high-energy radiation to prebiotic synthesis in the atmospheres of exoplanets. In this fo…
Isotopic constraints on lightning as a source of fixed nitrogen in Earth's early biosphere
Patrick Barth, Eva E. Stüeken, Christiane Helling +4
Bioavailable nitrogen is thought to be a requirement for the origin and sustenance of life. Before the onset of biological nitrogen fixation, abiotic pathways to fix atmospheric N2…
All-Atom GPCR-Ligand Simulation via Residual Isometric Latent Flow
Jiying Zhang, Shuhao Zhang, Pierre Vandergheynst +1
G-protein-coupled receptors (GPCRs), primary targets for over one-third of approved therapeutics, rely on intricate conformational transitions to transduce signals. While Molecular…
Magma ocean evolution of the TRAPPIST-1 planets
Patrick Barth, Ludmila Carone, Rory Barnes +3
Recent observations of the potentially habitable planets TRAPPIST-1 e, f, and g suggest that they possess large water mass fractions of possibly several tens of wt% of water, even…
Equatorial anti-rotating day side wind flow in WASP-43b elicited by deep wind jets?
Ludmila Carone, Robin Baeyens, Paul Mollière +6
We present WASP-43b climate simulations with deep wind jets (down to 700~bar) that are linked to retrograde (westward) flow at the equatorial day side for ~bar. Retrograde f…
Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings
Aditya Sengar, Ali Hariri, Daniel Probst +2
Generating diverse, all-atom conformational ensembles of dynamic proteins such as G-protein-coupled receptors (GPCRs) is critical for understanding their function, yet most generat…
From CO- to HO-dominated atmospheres and back -- How mixed outgassing changes the volatile distribution in magma oceans around M dwarf stars
Ludmila Carone, Rory Barnes, Lena Noack +7
We investigate the impact of CO on TRAPPIST-1 e, f and g during the magma ocean stage. These potentially habitable rocky planets are currently the most accessible for astronomi…
VPLanet: The Virtual Planet Simulator
Rory Barnes, Rodrigo Luger, Russell Deitrick +14
We describe a software package called VPLanet that simulates fundamental aspects of planetary system evolution over Gyr timescales, with a focus on investigating habitable worlds.…