Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates

Computational drug design based on artificial intelligence is an emerging research area. At the time of writing this paper, the world suffers from an outbreak of the coronavirus SARS-CoV-2. A promising way to stop the virus replication is via protease inhibition. We propose an evolutionary multi-objective algorithm (EMOA) to design potential protease inhibitors for SARS-CoV-2's main protease. Based on the SELFIES representation the EMOA maximizes the binding of candidate ligands to the protein using the docking tool QuickVina 2, while at the same time taking into account further objectives like drug-likeliness or the fulfillment of filter constraints. The experimental part analyzes the evolutionary process and discusses the inhibitor candidates.Comment: 15 pages, 7 figures, submitted to PPSN 202

More on Massive 3D Supergravity

Completing earlier work on three dimensional (3D) N=1 supergravity with curvature-squared terms, we construct the general supergravity extension of cosmological massive gravity theories. We expand about supersymmetric anti-de Sitter vacua, finding the conditions for bulk unitarity and the critical points in parameter space at which the spectrum changes. We discuss implications for the dual conformal field theory.Comment: v1 : 53 pages, 1 figure; v2 : significantly shortened, 42 p., version published in Class. Quant. Gra

Electron-correlation effects in appearance-potential spectra of Ni

Spin-resolved and temperature-dependent appearance-potential spectra of ferromagnetic Nickel are measured and analyzed theoretically. The Lander self-convolution model which relates the line shape to the unoccupied part of the local density of states turns out to be insufficient. Electron correlations and orbitally resolved transition-matrix elements are shown to be essential for a quantitative agreement between experiment and theory.Comment: LaTeX, 6 pages, 2 eps figures included, Phys. Rev. B (in press

Early Imaging Prediction of Malignant Cerebellar Edema Development in Acute Ischemic Stroke

Background and Purpose-Malignant cerebellar edema (MCE) is a life-threatening complication of acute ischemic stroke that requires timely diagnosis and management. Aim of this study was to identify imaging predictors in initial multiparametric computed tomography (CT), including whole-brain CT perfusion (WB-CTP). Methods-We consecutively selected all subjects with cerebellar ischemic WB-CTP deficits and follow-up-confirmed cerebellar infarction from an initial cohort of 2635 patients who had undergone multiparametric CT because of suspected stroke. Follow-up imaging was assessed for the presence of MCE, measured using an established 10-point scale, of which scores >= 4 are considered malignant. Posterior circulation-Acute Stroke Prognosis Early CT Score (pc-ASPECTS) was determined to assess ischemic changes on noncontrast CT, CT angiography (CTA), and parametric WB-CTP maps (cerebellar blood flow [CBF];cerebellar blood volume;mean transit time;time to drain). Fisher's exact tests, Mann-Whitney U tests, and receiver operating characteristics analyses were performed for statistical analyses. Results-Out of a total of 51 patients who matched the inclusion criteria, 42 patients (82.4%) were categorized as MCE-and 9 (17.6%) as MCE+. MCE+ patients had larger CBF, cerebellar blood volume, mean transit time, and time to drain deficit volumes (all with P0.05). Receiver operating characteristics analyses yielded the largest area under the curve values for the prediction of MCE development for CBF (0.979) and cerebellar blood volume deficit volumes (0.956) and pc-ASPECTS on CBF (0.935), whereas pc-ASPECTS on noncontrast CT (0.648) and CTA (0.684) had less diagnostic value. The optimal cutoff value for CBF deficit volume was 22 mL, yielding 100% sensitivity and 90% specificity for MCE classification. Conclusions-WB-CTP provides added diagnostic value for the early identification of patients at risk for MCE development in acute cerebellar stroke

Critical solutions in topologically gauged N=8 CFTs in three dimensions

In this paper we discuss some special (critical) background solutions that arise in topological gauged ${\mathcal N}=8$ three-dimensional CFTs with SO(N) gauge group. These solutions solve the TMG equations (containing the parameters $\mu$ and $l$) for a certain set of values of $\mu l$ obtained by varying the number of scalar fields with a VEV. Apart from Minkowski, chiral round $AdS_3$ and null-warped $AdS_3$ (or Schr\"odinger(z=2)) we identify also a more exotic solution recently found in $TMG$ by Ertl, Grumiller and Johansson. We also discuss the spectrum, symmetry breaking pattern and the supermultiplet structure in the various backgrounds and argue that some properties are due to their common origin in a conformal phase. Some of the scalar fields, including all higgsed ones, turn out to satisfy three-dimensional singleton field equations. Finally, we note that topologically gauged ${\mathcal N}=6$ ABJ(M) theories have a similar, but more restricted, set of background solutions.Comment: 34 pages, v2: minor corrections, note about a new solution added in final section, v3: two footnotes adde

Energetics and Vibrational States for Hydrogen on Pt(111)

We present a combination of theoretical calculations and experiments for the low-lying vibrational excitations of H and D atoms adsorbed on the Pt(111) surface. The vibrational band states are calculated based on the full three-dimensional adiabatic potential energy surface obtained from first principles calculations. For coverages less than three quarters of a monolayer, the observed experimental high-resolution electron peaks at 31 and 68meV are in excellent agreement with the theoretical transitions between selected bands. Our results convincingly demonstrate the need to go beyond the local harmonic oscillator picture to understand the dynamics of this system.Comment: In press at Phys. Rev. Lett - to appear in April 200

ESC core curriculum for the general cardiologist (2013)

[No abstract available

Long time black hole evaporation with bounded Hawking flux

The long time behavior of an evaporating Schwarzschild black hole is studied exploiting that it can be described by an effective theory in 2D, a particular dilaton gravity model. A crucial technical ingredient is Izawa's result on consistent deformations of 2D BF theory, while the most relevant physical assumption is boundedness of the asymptotic matter flux during the whole evaporation process. An attractor solution, the endpoint of the evaporation process, is found. Its metric is flat. However, the behavior of the dilaton field is nontrivial: it is argued that during the final flicker a first order phase transition occurs from a linear to a constant dilaton vacuum, thereby emitting a shock wave with a total energy of a fraction of the Planck mass. Another fraction of the Planck mass may reside in a cold remnant. [Note: More detailed abstract in the paper]Comment: 34 pages, 6 figures, v2: included new references and 2 new footnotes; v3: mayor revisions (extended intro, included pedagogical example, rearranged presentation, extended discussion on information paradox, updated references); v4: updated refs. (+ new ones), added comments, mostly on dilaton evaporation, rewrote abstract (short for arXiv, long for journal), moved pedagogic sec. to ap

On higher derivative gravity, c-theorems and cosmology

We consider higher derivative gravity lagrangians in 3 and 4 dimensions, which admit simple c-theorems, including upto six derivative curvature invariants. Following a suggestion by Myers, these lagrangians are restricted such that the fluctuations around (anti) de Sitter spaces have second order linearized equations of motion. We study c-theorems both in the context of AdS/CFT and cosmology. In the context of cosmology, the monotonic function is the entropy defined on the apparent horizon through Wald's formula. Exact black hole solutions which are asymptotically (anti) de Sitter are presented. An interesting lower bound for entropy is found in de Sitter space. Some aspects of cosmology in both D=3 and D=4 are discussed.Comment: 23 pages, v3: clarifications added, references adde