APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics.

The prediction of protein 3D structure from amino acid sequence is a computational grand challenge in biophysics and plays a key role in robust protein structure prediction algorithms, from drug discovery to genome interpretation. The advent of AI models, such as AlphaFold, is revolutionizing applications that depend on robust protein structure prediction algorithms. To maximize the impact, and ease the usability, of these AI tools we introduce APACE, AlphaFold2 and advanced computing as a service, a computational framework that effectively handles this AI model and its TB-size database to conduct accelerated protein structure prediction analyses in modern supercomputing environments.

Diseasomics: Actionable machine interpretable disease knowledge at the point-of-care.

Physicians establish diagnosis by assessing a patient's signs, symptoms, age, sex, laboratory test findings and the disease history. All this must be done in limited time and against the backdrop of an increasing overall workload. In the era of evidence-based medicine it is utmost important for a clinician to be abreast of the latest guidelines and treatment protocols which are changing rapidly.

Gravitational Waves from Binary Black Hole Mergers inside Stars.

We present results from a controlled numerical experiment investigating the effect of stellar density gas on the coalescence of binary black holes (BBHs) and the resulting gravitational waves (GWs). This investigation is motivated by the proposed stellar core fragmentation scenario for BBH formation and the associated possibility of an electromagnetic counterpart to a BBH GW event. We employ full numerical relativity coupled with general-relativistic hydrodynamics and set up a 30+30  M_{⊙} BBH (motivated by GW150914) inside gas with realistic stellar densities.

A large-scale dynamo and magnetoturbulence in rapidly rotating core-collapse supernovae.

Magnetohydrodynamic turbulence is important in many high-energy astrophysical systems, where instabilities can amplify the local magnetic field over very short timescales. Specifically, the magnetorotational instability and dynamo action have been suggested as a mechanism for the growth of magnetar-strength magnetic fields (of 10(15) gauss and above) and for powering the explosion of a rotating massive star. Such stars are candidate progenitors of type Ic-bl hypernovae, which make up all supernovae that are connected to long γ-ray bursts.