Results 31 to 40 of about 24,847 (263)
Journal of the Dow University of Health SciencesPharmaceutical chemistry has always depended on a balance between testing things out in the real world and building models based on theory. As pharmacological molecules get more complex, the difference between what can be measured practically and what ...
Zubair Anwar
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Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis [PDF]
QuantumAccurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated.
Dimitar Trenev +6 more
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Orbital optimized unitary coupled cluster theory for quantum computer
Physical Review Research, 2020 We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also molecular orbital
Wataru Mizukami +5 more
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Pediatric Blood &Cancer, EarlyView.ABSTRACT Primary cutaneous anaplastic large cell lymphoma (pcALCL) is a rare pediatric CD30‐positive T‐cell lymphoproliferative disorder with an excellent prognosis, but its genomic drivers are poorly defined. We report three children with skin‐limited disease demonstrating striking molecular heterogeneity, including NPM::ALK, NUP214::FRK, and a novel ...
Shoshana Greenberger +7 more
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Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Central nervous system (CNS) neuroblastoma, FOXR2‐activated, is a recently recognized entity in the WHO CNS5 classification, defined by activation of the FOXR2 transcription factor and unique histopathological features. This review synthesizes available literature and pooled clinical data, providing insight into demographics ...
Sudarshawn Damodharan +1 more
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Applications of Gaussian Boson Sampling to Solve Some Chemistry Problems
Quantum ReportsQuantum computers, due to their superposition and entanglement properties, provide significant advantages in solving certain problems compared with classical computers.
Samaneh Bagheri Novir
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Markov State Models for Rare Events in Molecular Dynamics
Entropy, 2013 Rare, but important, transition events between long-lived states are a key feature of many molecular systems. In many cases, the computation of rare event statistics by direct molecular dynamics (MD) simulations is infeasible, even on the most powerful ...
Marco Sarich +3 more
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Optimization of VQE-UCC Algorithm Based on Spin State Symmetry
Frontiers in Physics, 2021 The accurate calculation of molecular energy spectra, a very complicated work, is of importance in many applied fields. Relying on the VQE-UCC algorithm, it is very possible to calculate the molecular energy spectrum on a noisy intermediate scale quantum
Qing Guo +3 more
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Personalized Zebrafish Models for Fusion‐Positive Pediatric Sarcomas
Pediatric Blood &Cancer, EarlyView.ABSTRACT Clinical sequencing efforts have revolutionized our approaches to categorizing pediatric cancers in real time. This has dramatically improved our ability to profile pediatric tumors, identify actionable vulnerabilities, and influence clinical care.
Lisa H. Hall +2 more
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MOLECULAR SIMULATIONS WITH HIGH-PERFORMANCE COMPUTERS
TASK Quarterly, 1997 In this article, we present the work carried out in our group on various fields of theoretical biochemistry. Our main fields of research are as follows: i) design of an algorithm fordc novo prediction of protein structure from amino-acid sequence using ...
PIOTR ARŁUKOWICZ +11 more
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