Predicting molecular vibronic spectra using time-domain analog quantum simulation.

Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom. Although quantum computers promise to reduce this computational cost, existing quantum approaches rely on combining signals from individual eigenstates, an approach whose cost grows exponentially with molecule size. Here, we introduce a method for scalable analog quantum simulation of molecular spectroscopy: by performing simulations in the time domain, the number of required measurements depends on the desired spectral range and resolution, not molecular size. Our approach can treat more complicated molecular models than previous ones, requires fewer approximations, and can be extended to open quantum systems with minimal overhead. We present a direct mapping of the underlying problem of time-domain simulation of molecular spectra to the degrees of freedom and control fields available in a trapped-ion quantum simulator. We experimentally demonstrate our algorithm on a trapped-ion device, exploiting both intrinsic electronic and motional degrees of freedom, showing excellent quantitative agreement for a single-mode vibronic photoelectron spectrum of SO2.

Analog quantum simulation of chemical dynamics.

Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer approximation further complicates the problem by entangling nuclear and electronic degrees of freedom. Here, we show that analog quantum simulators can efficiently simulate molecular dynamics using commonly available bosonic modes to represent molecular vibrations. Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators and with quantum hardware resources that scale linearly with molecular size, and offers significant resource savings compared to digital quantum simulation algorithms. Advantages of our approach include a time resolution orders of magnitude better than ultrafast spectroscopy, the ability to simulate large molecules with limited hardware using a Suzuki-Trotter expansion, and the ability to implement realistic system-bath interactions with only one additional interaction per mode. Our approach can be implemented with current technology; e.g., the conical intersection in pyrazine can be simulated using a single trapped ion. Therefore, we expect our method will enable classically intractable chemical dynamics simulations in the near term.

Quantum Oscillator Noise Spectroscopy via Displaced Cat States.

Quantum harmonic oscillators are central to many modern quantum technologies. We introduce a method to determine the frequency noise spectrum of oscillator modes through coupling them to a qubit with continuously driven qubit-state-dependent displacements. We reconstruct the noise spectrum using a series of different drive phase and amplitude modulation patterns in conjunction with a data-fusion routine based on convex optimization. We apply the technique to the identification of intrinsic noise in the motional frequency of a single trapped ion with sensitivity to fluctuations at the sub-Hz level in a spectral range from quasi-dc up to 50 kHz.

Environment-Assisted Quantum Transport in a 10-qubit Network.

The way in which energy is transported through an interacting system governs fundamental properties in nature such as thermal and electric conductivity or phase changes. Remarkably, environmental noise can enhance the transport, an effect known as environment-assisted quantum transport (ENAQT). In this Letter, we study ENAQT in a network of coupled spins subject to engineered static disorder and temporally varying dephasing noise. The interacting spin network is realized in a chain of trapped atomic ions, and energy transport is represented by the transfer of electronic excitation between ions. With increasing noise strength, we observe a crossover from coherent dynamics and Anderson localization to ENAQT and finally a suppression of transport due to the quantum Zeno effect. We find that in the regime where ENAQT is most effective, the transport is mainly diffusive, displaying coherences only at very short times. Further, we show that dephasing characterized by non-Markovian noise can maintain coherences longer than white noise dephasing, with a strong influence of the spectral structure on the transport efficiency. Our approach represents a controlled and scalable way to investigate quantum transport in many-body networks under static disorder and dynamic noise.

Discovery of novel dual inhibitors of receptor tyrosine kinases EGFR and IGF-1R.

Novel 4-benzylamino benzo-anellated pyrrolo[2,3-b]pyridines have been synthesized with varied substitution patterns both at the molecular scaffold of the benzo-anellated ring and at the 4-benzylamino residue. With a structural similarity to substituted thieno[2,3-d]pyrimidines as epidermal growth factor receptor (EGFR) inhibitors, we characterized the inhibition of EGFR for our novel compounds. As receptor heterodimerization gained certain interest as mechanism of cancer cells to become resistant against novel protein kinase inhibitors, we additionally measured the inhibition of insulin-like growth factor receptor IGF-1R which is a prominent receptor for such heterodimerizations with EGFR. Structure-activity relationships are discussed for both kinase inhibitions depending on the varied substitution patterns. We discovered novel dual inhibitors of both receptor tyrosine kinases with interest for further studies to reduce inhibitor resistance developments in cancer treatment.

Novel structurally varied N-alkyl 1,4-dihydropyridines as ABCB1 inhibitors: structure-activity relationships, biological activity and first bioanalytical evaluation.

Series of structurally varied N-alkyl 1,4-dihydropyridines and novel benzo-annelated derivatives as 1,4- dihydroquinolines have been characterized as ABCB1 inhibitors. Structure-activity relationships (SARs) are discussed. Cytotoxic activities of selected compounds have been determined. A first bioanalysis of ABCB1 substrate properties has been carried out in a cell-based model. Compounds with highest ABCB1 inhibiting activities were no substrates of ABCB1 and not transported by the efflux pump, thus profiling the new ABCB1 inhibitors.