Publications by authors named "Carlos Díaz"

122 Publications

Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals.

J Chem Phys 2021 Feb;154(8):084112

Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA.

Most widely used density functional approximations suffer from self-interaction error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC using Fermi-Löwdin Orbitals (FLOs) in real space, which is amenable to systematic convergence and large-scale parallelization. We verify the new formulation within the generalized Slater scheme by computing atomization energies and ionization potentials of selected molecules and comparing to those obtained by existing FLOSIC implementations in Gaussian based codes. The results show good agreement between the two formulations, with new real-space results somewhat closer to experiment on average for the systems considered. We also obtain the ionization potentials and atomization energies by scaling down the Slater statistical average of SIC potentials. The results show that scaling down the average SIC potential improves both atomization energies and ionization potentials, bringing them closer to experiment. Finally, we verify the present formulation by calculating the barrier heights of chemical reactions in the BH6 dataset, where significant improvements are obtained relative to Gaussian based FLOSIC results.
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http://dx.doi.org/10.1063/5.0031341DOI Listing
February 2021

Guidelines for FAIR sharing of preclinical safety and off-target pharmacology data.

ALTEX 2021 Feb 25. Epub 2021 Feb 25.

Bayer AG, Research & Development, Pharmaceuticals Investigational Toxicology Building, Berlin, Germany.

Pre-competitive data sharing can offer the pharmaceutical industry significant benefits in terms of reducing the time and costs involved in getting a new drug to market through more informed testing strategies and knowledge gained by pooling data. If sufficient data is shared and can be co-analyzed, then it can also offer the potential for reduced animal usage and improvements in the in silico prediction of toxicological effects. Data sharing benefits can be further enhanced by applying the FAIR Guiding Principles, reducing time spent curating, transforming and aggregating datasets and allowing more time for data mining and analysis. We hope to facilitate data sharing by other organizations and initiatives by describing lessons learned as part of the Enhancing TRANslational SAFEty Assessment through Integrative Knowledge Management (eTRANSAFE) project, an Innovative Medicines Initiative (IMI) partnership which aims to integrate publicly available data sources with proprietary preclinical and clinical data donated by pharmaceutical organizations. Methods to foster trust and overcome non-technical barriers to data sharing such as legal and IPR (intellectual property rights) are described, including the security requirements that pharmaceutical organizations generally expect to be met. We share the consensus achieved among pharmaceutical partners on decision criteria to be included in internal clearance procedures used to decide if data can be shared. We also report on the consensus achieved on specific data fields to be excluded from sharing for sensitive preclinical safety and pharmacology data that could otherwise not be shared.
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http://dx.doi.org/10.14573/altex.2011181DOI Listing
February 2021

Progressive improvement of atrial and ventricular capture thresholds, sensing, and impedances in epicardial pacing leads in young adults undergoing Fontan conversion.

Arch Cardiol Mex 2021 Feb 23. Epub 2021 Feb 23.

Mayo Clinic, Rochester, Minnesota, USA.

Objectives: Patients with univentricular hearts who require permanent pacing systems typically require placement of epicardial leads. It is frequently difficult to find a position with good thresholds due to epimyocardial fibrosis or fat. The goal of the study is to assess the progression of capture thresholds (CT), sensing parameters (P waves and R waves), and impedances (imp) of steroid eluting epicardial pacing leads in young adults who underwent Fontan conversion and a pacemaker implant.

Methods: All patients undergoing Fontan conversion in two institutions were retrospectively identified. Demographic data, congenital heart defects, pacing leads used, and pacing parameters were analyzed at implant, at 6 weeks and 12 months after implant.

Results: Twenty patients were identified (twelve males); mean age at conversion was 24.9 ± 5.4 years (range 18-35). Epicardial bipolar steroid eluting leads were used. The site of implant both in the atria and the ventricles varied depending on the parameters. At implant, mean atrial and ventricular impedances were 617 ± 171 Ω and 1061 ± 771 Ω, respectively, mean P wave amplitude was 2 ± 0.7 mV, and mean R wave amplitude was 12.5 ± 7.7 mV. Mean CT was 1.7 ± 0.8 V at 0.5 ms for the atrium and 2.2 ± 1.2 V at 0.5 ms for the ventricle. Ventricular CT and impedance showed an improvement within the first 12 months after implant, with four patients having a decrease in threshold of more than 2 V.

Conclusion: In patients undergoing Fontan conversion, implant ventricular CT and impedances are frequently higher than expected but typically improve during follow-up. Acceptance of higher initial threshold values may be a potential strategy in this patient population.
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http://dx.doi.org/10.24875/ACM.20000426DOI Listing
February 2021

Incorporation of NiO into SiO, TiO, AlO, and NaCa(SiO) Matrices: Medium Effect on the Optical Properties and Catalytic Degradation of Methylene Blue.

Nanomaterials (Basel) 2020 Dec 10;10(12). Epub 2020 Dec 10.

Instituto de Nanociencia y Materiales de Aragón (INMA), CSIC-Universidad de Zaragoza, 50009 Zaragoza, Spain.

The medium effect of the optical and catalytic degradation of methylene blue was studied in the NiO/SiO, NiO/TiO, NiO/AlO, and NiO/NaCa(SiO) composites, which were prepared by a solid-state method. The new composites were characterized by XRD (X-ray diffraction of powder), SEM/EDS, TEM, and HR-TEM. The size of the NiO nanoparticles obtained from the PSP-4-PVP (polyvinylpyrrolidone) precursors inside the different matrices follow the order of SiO > TiO > AlO. However, NiO nanoparticles obtained from the chitosan precursor does not present an effect on the particle size. It was found that the medium effect of the matrices (SiO, TiO, AlO, and NaCa(SiO)) on the photocatalytic methylene blue degradation, can be described as a specific interaction of the NiO material acting as a semiconductor with the MO materials through a possible p-n junction. The highest catalytic activity was found for the TiO and glass composites where a favorable p-n junction was formed. The isolating character of AlO and SiO and their non-semiconductor behavior preclude this interaction to form a p-n junction, and thus a lower catalytic activity. NiO/SiO and NiO/NaCa(SiO) showed a similar photocatalytic behavior. On the other hand, the effect of the matrix on the optical properties for the NiO/SiO, NiO/TiO, NiO/AlO, and NiO/NaCa(SiO) composites can be described by the different dielectric constants of the SiO, TiO, AlO, NaCa(SiO) matrices. The maxima absorption of the composites (λ) exhibit a direct relationship with the dielectric constants, while their semiconductor bandgap (E) present an inverse relationship with the dielectric constants. A direct relationship between λ and E was found from these correlations. The effect of the polymer precursor on the particle size can explain some deviations from this relationship, as the correlation between the particle size and absorption is well known. Finally, the NiO/NaCa(SiO) composite was reported in this work for the first time.
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http://dx.doi.org/10.3390/nano10122470DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7763803PMC
December 2020

Circulating Tumor Cell Subtypes and T-cell Populations as Prognostic Biomarkers to Combination Immunotherapy in Patients with Metastatic Genitourinary Cancer.

Clin Cancer Res 2021 Mar 1;27(5):1391-1398. Epub 2020 Dec 1.

NCI, Bethesda, Maryland.

Purpose: Circulating tumor cells (CTC) are under investigation as a minimally invasive liquid biopsy that may improve risk stratification and treatment selection. CTCs uniquely allow for digital pathology of individual malignant cell morphology and marker expression. We compared CTC features and T-cell counts with survival endpoints in a cohort of patients with metastatic genitourinary cancer treated with combination immunotherapy.

Experimental Design: Markers evaluated included pan-CK/CD45/PD-L1/DAPI for CTCs and CD4/CD8/Ki-67/DAPI for T cells. ANOVA was used to compare CTC burden and T-cell populations across timepoints. Differences in survival and disease progression were evaluated using the maximum log-rank test.

Results: From December 2016 to January 2019, 183 samples from 81 patients were tested. CTCs were found in 75% of patients at baseline. CTC burden was associated with shorter overall survival (OS) at baseline ( = 0.022), but not on-therapy. Five morphologic subtypes were detected, and the presence of two specific subtypes with unique cellular features at baseline and on-therapy was associated with worse OS (0.9-2.3 vs. 28.2 months; < 0.0001-0.013). Increasing CTC heterogeneity on-therapy had a trend toward worse OS ( = 0.045). PD-L1 CTCs on-therapy were associated with worse OS ( < 0.01, cycle 2). Low baseline and on-therapy CD4/CD8 counts were also associated with poor OS and response category.

Conclusions: Shorter survival may be associated with high CTC counts at baseline, presence of specific CTC morphologic subtypes, PD-L1 CTCs, and low %CD4/8 T cells in patients with metastatic genitourinary cancer. A future study is warranted to validate the prognostic utility of CTC heterogeneity and detection of specific CTC morphologies.
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http://dx.doi.org/10.1158/1078-0432.CCR-20-2891DOI Listing
March 2021

[Drug-induced ventricular dissynchrony and tachycardiomyopathy in a newborn].

Medicina (B Aires) 2020 ;80(6):726-728

Servicio de Electrofisiología, Sanatorio Finochietto, Buenos Aires, Argentina. E-mail:

Ventricular dysfunction secondary to electrical and mechanical dyssynchrony in chronic right ventricular apical pacing is a well-recognized complication. There are no previous reports of pharmacologically induced dyssynchrony. A 10-day old infant with incessant supraventricular tachycardia was admitted to the neonatal intensive care unit. Therapy with oral propranolol was initiated and due to persistence of tachycardia intravenous amiodarone was administered. The patient remained predominantly in tachycardia with heart rates between 200-290 beats per minute for a week with serial echocardiograms showing preserved ventricular function. Oral flecainide was started. After 24 hours of treatment the patient developed a slower incessant wide QRS with a left bundle branch block pattern. The echocardiogram showed deterioration of left ventricular systolic function and moderate mitral regurgitation. Flecainide and propranolol were discontinued. The QRS complex narrowed and despite intermittent breakthroughs of supraventricular tachycardia, ventricular function normalized. Propranolol was restarted to achieve definitive control of the tachycardia. The presence of ventricular dyssynchrony generated by the left bundle branch block pattern secondary to pharmacological treatment with flecainide is a novel possible explanation for the development of ventricular dysfunction.
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December 2020

Massive upper gastrointestinal bleeding due to gastric lanthanosis.

Gastroenterol Hepatol 2020 Nov 5. Epub 2020 Nov 5.

Department of Gastroenterology, Complejo Hospitalario de Navarra, Pamplona, Spain.

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http://dx.doi.org/10.1016/j.gastrohep.2020.07.015DOI Listing
November 2020

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods.

J Chem Phys 2020 Oct;153(16):164304

Department of Physics, University of Texas at El Paso, El Paso, Texas 79968, USA.

We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modeled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz., the local spin density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Löwdin orbital SIC framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) of 0.53 bohr with respect to coupled cluster singles and doubles (CCSD) values. Removing SIE using PZ-SIC correctly reduces the DFA polarizabilities, but overcorrects, resulting in underestimated polarizabilities in SIC-LDA, SIC-PBE, and SIC-SCAN. Finally, we applied a recently proposed locally scaled SIC (LSIC) method using a quasi self-consistent scheme and using the kinetic energy density ratio as an iso-orbital indicator. The results show that the LSIC polarizabilities are in excellent agreement with mean absolute errors of 0.08 bohr for LSIC-LDA and 0.06 bohr for LSIC-PBE with most recent CCSD polarizabilities. Likewise, the ionization energy estimates as absolute of highest occupied energy eigenvalue predicted by LSIC are also in excellent agreement with CCSD(T) ionization energies with MAEs of 0.4 eV for LSIC-LDA and 0.06 eV for LSIC-PBE. The LSIC-LDA predictions of ionization energies are comparable to the reported GW ionization energies, while the LSIC-PBE ionization energies are more accurate than the reported GW results.
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http://dx.doi.org/10.1063/5.0025601DOI Listing
October 2020

Methodology development for calibration assessment using quasi-deep convective clouds with application to Aqua MODIS TEB.

Earth Space Sci 2020 Jan 9;7(1). Epub 2020 Jan 9.

Science Systems and Applications, Inc., Lanham, MD 20706.

Deep convective clouds (DCC) are identified by using a combination of brightness temperature (BT) and visible reflectance thresholds. Moreover, it is common practice to use daytime DCC measurements for the calibration assessment of reflective solar and longwave infrared (LWIR) bands. The DCC cold core is suitable for the MODIS Thermal Emissive Bands (TEB) calibration assessment; more specifically, for the offset effect in the quadratic calibration function. However, the reflected solar radiance in the daytime DCC measurements affects the midwave infrared (MWIR) bands. Thus, an assessment over low BT measurements is not applicable to these bands. Because of this, a quasi-DCC (qDCC) technique is developed for the MWIR bands calibration assessment. The feasibility of using nighttime DCC measurements is demonstrated by comparing the DCC and daytime qDCC techniques. A DCC normalization method is also developed to remove the DCC fluctuation impact and enhance the assessment accuracy. The DCC measurements' distribution is asymmetrical for all TEB, and their BT ranges fluctuate around 20 K. An empirical model is developed and applied to normalize the measurements over DCC to a reference temperature. After the normalization, the DCC and qDCC measurements' distributions are close to symmetrical and Gaussian in shape. These improvements are applied to the Aqua MODIS instrument. The calibration stability, noise performance, and consistency are evaluated for all Aqua MODIS TEB. Lastly, the Aqua MODIS formatter reset effect on the calibration offset bias between two mirror sides is analyzed, and a calibration coefficient correction is proposed for future calibration improvements.
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http://dx.doi.org/10.1029/2019ea001055DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7526324PMC
January 2020

Phase I Study of Cabozantinib and Nivolumab Alone or With Ipilimumab for Advanced or Metastatic Urothelial Carcinoma and Other Genitourinary Tumors.

J Clin Oncol 2020 11 11;38(31):3672-3684. Epub 2020 Sep 11.

Division of Medical Oncology, Department of Internal Medicine, College of Medicine, The Ohio State University, and the Comprehensive Cancer Center, Columbus, OH.

Purpose: We assessed the safety and efficacy of cabozantinib and nivolumab (CaboNivo) and CaboNivo plus ipilimumab (CaboNivoIpi) in patients with metastatic urothelial carcinoma (mUC) and other genitourinary (GU) malignances.

Patients And Methods: Patients received escalating doses of CaboNivo or CaboNivoIpi. The primary objective was to establish a recommended phase II dose (RP2D). Secondary objectives included objective response rate (ORR), progression-free survival (PFS), duration of response (DoR), and overall survival (OS).

Results: Fifty-four patients were enrolled at eight dose levels with a median follow-up time of 44.6 months; data cutoff was January 20, 2020. Grade 3 or 4 treatment-related adverse events (AEs) occurred in 75% and 87% of patients treated with CaboNivo and CaboNivoIpi, respectively, and included fatigue (17% and 10%, respectively), diarrhea (4% and 7%, respectively), and hypertension (21% and 10%, respectively); grade 3 or 4 immune-related AEs included hepatitis (0% and 13%, respectively) and colitis (0% and 7%, respectively). The RP2D was cabozantinib 40 mg/d plus nivolumab 3 mg/kg for CaboNivo and cabozantinib 40 mg/d, nivolumab 3 mg/kg, and ipilimumab 1 mg/kg for CaboNivoIpi. ORR was 30.6% (95% CI, 20.0% to 47.5%) for all patients and 38.5% (95% CI, 13.9% to 68.4%) for patients with mUC. Median DoR was 21.0 months (95% CI, 5.4 to 24.1 months) for all patients and not reached for patients with mUC. Median PFS was 5.1 months (95% CI, 3.5 to 6.9 months) for all patients and 12.8 months (95% CI, 1.8 to 24.1 months) for patients with mUC. Median OS was 12.6 months (95% CI, 6.9 to 18.8 months) for all patients and 25.4 months (95% CI, 5.7 to 41.6 months) for patients with mUC.

Conclusion: CaboNivo and CaboNivoIpi demonstrated manageable toxicities with durable responses and encouraging survival in patients with mUC and other GU tumors. Multiple phase II and III trials are ongoing for these combinations.
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http://dx.doi.org/10.1200/JCO.20.01652DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7605393PMC
November 2020

Endovascular treatment of anterior cranial fossa dural arteriovenous fistula: a multicenter series.

Neuroradiology 2021 Feb 25;63(2):259-266. Epub 2020 Aug 25.

Division of Interventional Neuroradiology/NeuroEndovascular Surgery, Miami Neuroscience Institute - Baptist Hospital, Miami, FL, USA.

Purpose: We report a multicenter experience using endovascular embolization as the first line approach for treatment of anterior cranial fossa (ACF) dural arteriovenous fistula (DAVF).

Methods: All patients with DAVFs located in the anterior cranial fossa who were treated with endovascular technique as a first line approach were included. Demographics, clinical presentation, angioarchitecture, strategy, complications, immediate angiographic, and follow-up results were included in the analysis.

Results: Twenty-three patients met the inclusion criteria (18 male and 5 female). Age ranged from 14 to 79 years (mean 53 years). Twelve patients presented with hemorrhage. Twenty-eight endovascular procedures were performed. The overall immediate angiographic cure rate after endovascular treatment was 82.6% (19/23 patients). The angiographic cure rate of the transvenous strategy was significantly superior to the transarterial strategy (p ≤ 0.001). There was 1 complication in 28 total procedures (3.6%). Angiographic follow-up was available in 21 out of the 23 patients with a mean of 25 months (range 2 to 108 months). In these 21 patients, the DAVF was completely cured in 20 (95%). At last follow-up, all patients had a modified Rankin scale (mRS) 0 to 2.

Conclusion: Our experience suggests that endovascular treatment for ACF DAVFs has an acceptable safety profile with high rates of complete occlusion, particularly with transvenous approach. Whenever possible, transvenous approach should be preferred over transarterial approach as first line strategy.
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http://dx.doi.org/10.1007/s00234-020-02536-3DOI Listing
February 2021

Detection of tick-borne rickettsial pathogens in naturally infected dogs and dog-associated ticks in Medellin, Colombia.

Rev Bras Parasitol Vet 2020 10;29(3):e005320. Epub 2020 Aug 10.

Grupo de Investigación en Ciencias Veterinarias, Facultad de Ciencias Agrarias, Universidad de Antioquia, Medellín, Colombia.

Tick-borne rickettsial pathogens (TBRP) are important causes of infections in both dogs and humans. Dogs play an important role as a biological host for several tick species and can serve as sentinels for rickettsial infections. Our aim was to determine the presence of TBRP in dogs and in dog-associated ticks and their potential risk to human diseases in Medellin, Colombia. DNA for E. canis (16S rRNA and dsb) and A. platys (groEl) was detected in 17.6% (53/300) and 2.6% (8/300) of dogs, respectively. Antibodies against Ehrlichia spp. 82 (27.3%) and Anaplasma spp. 8 (2.6%) were detected in dogs. Antibody reactivity against both agents were found in 16 dogs (5.3%). Eight dogs showed antibody for Rickettsia spp. with titers that suggest 3 of them had a probable exposure to R. parkeri. Rhipicephalus sanguineus s.l. (178/193) was the main tick in dogs, followed by R. microplus (15/193). The minimum infection rates (MIR) in R. sanguineus were 11.8% for E. canis and 3.4% for A. platys. E. canis and A. platys are the main TBRP infecting dogs and ticks and R. sanguineus s.l. is likely involved in the transmission of both agents. Interestingly, we found serological evidence of exposure in dogs for spotted fever group rickettsiae.
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http://dx.doi.org/10.1590/s1984-29612020060DOI Listing
August 2020

Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA.

Phys Chem Chem Phys 2020 Aug;22(32):18060-18070

Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968, USA. and Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79968, USA.

Recent regularization of the SCAN meta-GGA functional (rSCAN) has simplified the numerical complexities of the SCAN functional, alleviating SCAN's stringent demand on the numerical integration grids to some extent. The regularization of rSCAN, however, results in the breaking of some constraints such as the uniform electron gas limit, the slowly varying density limit, and coordinate scaling of the iso-orbital indicator. Here, we assess the effects of regularization on the electronic, structural, vibrational, and magnetic properties of molecules by comparing the SCAN and rSCAN predictions. The properties studied include atomic energies, atomization energies, ionization potentials, electron affinities, barrier heights, infrared intensities, dissociation and reaction energies, spin moments of molecular magnets, and isomer ordering of water clusters. Our results show that rSCAN requires less dense numerical grids and gives very similar results to those of SCAN for all properties examined with the exception of atomization energies, which are worsened in rSCAN. We also examine the performance of self-interaction-corrected (SIC) rSCAN with respect to SIC-SCAN using the Perdew-Zunger (PZ) SIC method. The PZSIC method uses orbital densities to compute one-electron self-interaction errors and places an even more stringent demand on numerical grids. Our results show that SIC-rSCAN gives marginally better performance than SIC-SCAN for almost all properties studied in this work with numerical grids that are on average half or less as dense as that needed for SIC-SCAN.
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http://dx.doi.org/10.1039/d0cp02717kDOI Listing
August 2020

Experience using propranolol for the management of supraventricular tachycardia in patients younger than 1 year.

Arch Argent Pediatr 2020 08;118(4):273-276

Clínica y Maternidad Suizo Argentina, Ciudad Autónoma de Buenos Aires.

Objective: To assess the results and adverse events of propranolol therapy in infants younger than 1 year with supraventricular tachycardia.

Population And Methods: Infants younger than 1 year with documented supraventricular tachycardia who received oral treatment and prophylaxis with propranolol. Sex and age, associated congenital heart disease, ventricular preexcitation in the base line electrocardiogram, on-treatment recurrence, and adverse events were analyzed.

Results: A total of 107 patients were identified. The first supraventricular tachycardia event occurred at a median age of 190 days. Associated congenital heart disease was observed in 10 patients. Ventricular preexcitation in the baseline electrocardiogram was detected in 23.3 %. Propranolol dose ranged from 2 to 5 mg/kg/day. On-treatment recurrence was observed in 30.8 %. Medication was discontinued in 2 patients due to severe adverse events.

Conclusion: Propranolol prevented recurrence in 70 % of cases. It was discontinued in 2 patients due to severe adverse events.
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http://dx.doi.org/10.5546/aap.2020.eng.273DOI Listing
August 2020

The HAV pattern in pediatric patients with atrioventricular node reentrant tachycardia.

Indian Pacing Electrophysiol J 2020 Nov - Dec;20(6):269-272. Epub 2020 Jun 14.

Cardiology Section, Rainbows Babies and Children's Hospital, Cleveland, OH, USA.

Objectives: The purpose of this study is to assess the prevalence of a His-Atrial-Ventricular (HAV) pattern, i.e. the atrial electrogram following the His bundle -HB- electrogram and preceding the ventricular one, on the catheter placed in the His position in pediatric patients during typical atrioventricular node reentry (AVNRT).

Materials And Methods: The pediatric electrophysiology databases of two separate institutions were queried for patients with a diagnosis of AVNRT. Demographic, clinical data and the electrophysiology study (EPS) information were assessed.

Results: Thirty-nine consecutive patients were included. Twenty-five were female. The average age at the time of the EPS was 12 ± 3.7 years. Induction was achieved with atrial pacing in 23, with a single atrial extra stimulus in 8 and with dual atrial extra stimuli in 8. Isoproterenol was needed to induce tachycardia in 21. Tachycardia cycle length averaged 320 ± 50 ms. An HAV pattern was present in 35 (74%) of the patients, and in 100% of the patients younger than 8.

Conclusions: An HAV pattern on the catheter placed in the His position, is common in pediatric patients with AVNRT, occurring in up to 74% of the patients in this population, being more common in younger patients.
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http://dx.doi.org/10.1016/j.ipej.2020.06.005DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7691775PMC
June 2020

COVID-19 and neurointerventional service worldwide: a survey of the European Society of Minimally Invasive Neurological Therapy (ESMINT), the Society of NeuroInterventional Surgery (SNIS), the Sociedad Iberolatinoamericana de Neuroradiologia Diagnostica y Terapeutica (SILAN), the Society of Vascular and Interventional Neurology (SVIN), and the World Federation of Interventional and Therapeutic Neuroradiology (WFITN).

J Neurointerv Surg 2020 Aug 16;12(8):726-730. Epub 2020 Jun 16.

Neurosurgery, University of Cape Town, Cape Town, W Cape, South Africa.

Background: This survey was focused on the provision of neurointerventional services, the current practices of managing patients under COVID-19 conditions, and the expectations for the future.

Methods: Invitations for this survey were sent out as a collaborative effort of the European Society of Minimally Invasive Neurological Therapy (ESMINT), the Society of NeuroInterventional Surgery (SNIS), the Sociedad Iberolatinoamericana de Neuroradiologia Diagnostica y Terapeutica (SILAN), the Society of Vascular and Interventional Neurology (SVIN), and the World Federation of Interventional and Therapeutic Neuroradiology (WFITN).

Results: Overall, 475 participants from 61 countries responded (six from Africa (1%), 81 from Asia (17%), 156 from Europe (33%), 53 from Latin America (11%), and 172 from North America (11%)). The majority of participants (96%) reported being able to provide emergency services, though 26% of these reported limited resources. A decrease in emergency procedures was reported by 69% of participants (52% in ischemic and hemorrhagic stroke, 11% ischemic, and 6% hemorrhagic stroke alone). Only 4% reported an increase in emergency cases. The emerging need for social distancing and the rapid adoption of remote communication was reflected in the interest in establishing case discussion forums (43%), general online forums (37%), and access to angio video streaming for live mentoring and support (33%).

Conclusion: Neurointerventional emergency services are available in almost all centers, while the number of emergency patients is markedly decreased. Half of the participants have abandoned neurointerventions in non-emergent situations. There are considerable variations in the management of neurointerventions and in the expectations for the future.
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http://dx.doi.org/10.1136/neurintsurg-2020-016349DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7316120PMC
August 2020

Dinucleating Amino-Phenolate Platform for Zinc Catalysts: Impact on Lactide Polymerization.

Inorg Chem 2020 Apr 30;59(8):5546-5557. Epub 2020 Mar 30.

Department of Chemistry, University of British Columbia, 2036 Main Mall, Vancouver, British Columbia V6T 1Z4, Canada.

We report imine- and amine-based dinucleating ligands bearing a bisphenol backbone and explore their coordination chemistry with zinc to form zinc alkyl, alkoxide, acetate, and amide complexes. Full characterization of the complexes shows that this ligand framework can support dinuclear and trinuclear complexes. We explore the reactivity of the zinc alkyl and alkoxide complexes as catalysts for the ring opening polymerization of lactide and compared this reactivity to analogous mononuclear complexes. We show that 1) The amine-based complexes are more reactive than the imine-based analogues; 2) The trinuclear zinc alkyl species show unusual control and reproducibility for lactide polymerization; and 3) The extent of bimetallic cooperation is hampered by the ability of the ligand framework to form trinuclear clusters.
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http://dx.doi.org/10.1021/acs.inorgchem.0c00250DOI Listing
April 2020

Real-world evidence in Alzheimer's disease: The ROADMAP Data Cube.

Alzheimers Dement 2020 03 6;16(3):461-471. Epub 2020 Jan 6.

Synapse Research Management Partners SL, Madrid, Spain.

Introduction: The ROADMAP project aimed to provide an integrated overview of European real-world data on Alzheimer's disease (AD) across the disease spectrum.

Methods: Metadata were identified from data sources in catalogs of European AD projects. Priority outcomes for different stakeholders were identified through systematic literature review, patient and public consultations, and stakeholder surveys.

Results: Information about 66 data sources and 13 outcome domains were integrated into a Data Cube. Gap analysis identified cognitive ability, functional ability/independence, behavioral/neuropsychiatric symptoms, treatment, comorbidities, and mortality as the outcomes collected most. Data were most lacking in caregiver-related outcomes. In general, electronic health records covered a broader, less detailed data spectrum than research cohorts.

Discussion: This integrated real-world AD data overview provides an intuitive visual model that facilitates initial assessment and identification of gaps in relevant outcomes data to inform future prospective data collection and matching of data sources and outcomes against research protocols.
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http://dx.doi.org/10.1016/j.jalz.2019.09.087DOI Listing
March 2020

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.

J Chem Phys 2019 Dec;151(21):214108

Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, USA.

Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied in conjunction with the local spin density approximation (LSDA), improves the description of many properties, but overall, this improvement is limited. Here, we propose a modification to PZSIC that uses an iso-orbital indicator to identify regions where local SICs should be applied. Using this local-scaling SIC (LSIC) approach with LSDA, we analyze predictions for a wide range of properties including, for atoms, total energies, ionization potentials, and electron affinities and, for molecules, atomization energies, dissociation energy curves, reaction energies, and reaction barrier heights. LSIC preserves the results of PZSIC-LSDA for properties where it is successful and provides dramatic improvements for many of the other properties studied. Atomization energies calculated using LSIC are better than those of the Perdew, Burke, and Ernzerhof generalized gradient approximation (GGA) and close to those obtained with the strongly constrained and appropriately normed meta-GGA. LSIC also restores the uniform gas limit for the exchange energy that is lost in PZSIC-LSDA. Further performance improvements may be obtained by an appropriate combination or modification of the local scaling factor and the particular density functional approximation.
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http://dx.doi.org/10.1063/1.5129533DOI Listing
December 2019

Knowledge and Perceptions of Hepatitis B and Hepatocellular Carcinoma Screening Guidelines Among Trainees: A Tale of Three Centers.

Dig Dis Sci 2020 09 7;65(9):2551-2561. Epub 2019 Dec 7.

Sylvester Comprehensive Cancer Center, University of Miami Miller School of Medicine, Miami, USA.

Background: Hepatitis B (HBV), the leading cause of hepatocellular carcinoma (HCC) worldwide, disproportionately affects minorities in the USA. Undiagnosed HBV precludes HCC screening and contributes to late-stage cancer presentation and decreased survival. Barriers to HBV and HCC screening include lack of insurance and limited diffusion of guidelines. We aimed to assess knowledge about HBV and HCC screening indications and explore barriers to screening.

Methods: We surveyed trainees from the University of Miami/Jackson Memorial Hospitals, Palmetto General Hospital, and Mount Sinai Medical Center. We assessed knowledge using clinical vignettes. We performed bivariate and Chi-squared analyses.

Results: There were 183 respondents; median age was 31 and 52% were male. The sample was 35% Hispanic, 29% White, 18% Asian, and 9% Black. Training department was Internal Medicine, 71%; Family Medicine, 11%; Infectious Diseases, 6%; or Gastroenterology, 7%. Only 59% correctly estimated national HBV prevalence; 25% correctly estimated global prevalence. In vignettes with behavioral risk factors, trainees correctly advised screening, 63-96%. However, when the risk factor was the birthplace, correct responses ranged from 33 to 53%. Overall, 45% chose an incorrect combination of HBV screening tests. Perceived barriers to screening included limited expertise in screening of immigrants and limited patient education. Respondents were more likely to recommend HCC screening in cirrhotic patients versus non-cirrhotic HBV patients. Key barriers to HCC screening included uncertainty about HCC guidelines and patient financial barriers.

Conclusions: Knowledge of HBV and HCC screening recommendations is suboptimal among trainees. Efforts to broadly disseminate HBV and HCC guidelines through targeted educational interventions are needed.
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http://dx.doi.org/10.1007/s10620-019-05980-1DOI Listing
September 2020

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional.

J Chem Phys 2019 Oct;151(15):154105

Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968, USA.

Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIEs) that limit their predictive power. Here, we describe the effects of removing SIE from the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation using the Fermi-Löwdin Orbital Self-Interaction Correction (FLOSIC) method. FLOSIC is a size-extensive implementation of the Perdew-Zunger self-interaction correction (PZ-SIC) formalism. We find that FLOSIC-SCAN calculations require careful treatment of numerical details and an integration grid that yields reliable accuracy with this approach. We investigate the performance of FLOSIC-SCAN for predicting a wide array of properties and find that it provides better results than FLOSIC-LDA and FLOSIC-PBE in nearly all cases. It also gives better predictions than SCAN for orbital energies and dissociation energies where self-interaction effects are known to be important, but total energies and atomization energies are made worse. For these properties, we also investigate the use of the self-consistent FLOSIC-SCAN density in the SCAN functional and find that this DFA@FLOSIC-DFA approach yields improved results compared to pure, self-consistent SCAN calculations. Thus, FLOSIC-SCAN provides improved results over the parent SCAN functional in cases where SIEs are dominant, and even when they are not, if the SCAN@FLOSIC-SCAN method is used.
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http://dx.doi.org/10.1063/1.5120532DOI Listing
October 2019

F-Sodium fluoride PET/CT predicts overall survival in patients with advanced genitourinary malignancies treated with cabozantinib and nivolumab with or without ipilimumab.

Eur J Nucl Med Mol Imaging 2020 01 14;47(1):178-184. Epub 2019 Sep 14.

Genitourinary Malignancies Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD, USA.

Purpose: We evaluated the prognostic value of F-sodium fluoride (NaF) PET/CT in patients with urological malignancies treated with cabozantinib and nivolumab with or without ipilimumab.

Methods: We prospectively recruited patients with advanced urological malignancies into a phase I trial of cabozantinib plus nivolumab with or without ipilimumab. NaF PET/CT scans were performed pre- and 8 weeks post-treatment. We measured the total volume of fluoride avid bone (FTV) using a standardized uptake value (SUV) threshold of 10. We used Kaplan-Meier analysis to predict the overall survival (OS) of patients in terms of SUVmax, FTV, total lesion fluoride (TLF) uptake at baseline and 8 weeks post-treatment, and percent change in FTV and TLF.

Result: Of 111 patients who underwent NaF PET/CT, 30 had bone metastases at baseline. Four of the 30 patients survived for the duration of the study period. OS ranged from 0.23 to 34 months (m) (median 6.0 m). The baseline FTV of all 30 patients ranged from 9.6 to 1570 ml (median 439 ml). The FTV 8 weeks post-treatment was 56-6296 ml (median 448 ml) from 19 available patients. Patients with higher TLF at baseline had shorter OS than patients with lower TLF (3.4 vs 14 m; p = 0.022). Patients with higher SUVmax at follow-up had shorter OS than patients with lower SUVmax (5.6 vs 24 m; p = 0.010). However, FTV and TLF 8 weeks post-treatment did not show a significant difference between groups (5.6 vs 17 m; p = 0.49), and the percent changes in FTV (12 vs 14 m; p = 0.49) and TLF (5.6 vs 17 m; p = 0.54) also were not significant.

Conclusion: Higher TLF at baseline and higher SUVmax at follow-up NaF PET/CT corresponded with shorter survival in patients with bone metastases from urological malignancies who underwent treatment. NaF PET/CT may be a useful predictor of OS in this population.
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http://dx.doi.org/10.1007/s00259-019-04483-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6885023PMC
January 2020

Safety and efficacy of intracranial aneurysm embolization using the "combined remodeling technique": low-profile stents delivered through double lumen balloons: a multicenter experience.

Neuroradiology 2019 Sep 15;61(9):1067-1072. Epub 2019 Jun 15.

Endovascular Neurosurgery, Miami Cardiac and Vascular Institute and Baptist Neuroscience Center, Miami, FL, USA.

Purpose: Since appearance of the balloon-remodeling technique and stent-assisted coiling, complex aneurysms have been treated successfully by endovascular means worldwide. Although these two techniques have been widely proven, the combination of both traditionally made the procedures more complicated technically. The aim of our study was to determine the technical success, safety, and efficacy of the low-profile stents delivered through double lumen balloons.

Methods: Clinical, procedural, and angiographic data were analyzed.

Results: Eighty-four patients (55 women; age range 20-81 years) harboring 86 aneurysms were included in this study. Aneurysm maximal diameter ranged from 2 to 26 mm, with mean 7.5 mm. There were 62 unruptured, 15 recanalized, and 9 acutely ruptured aneurysms. Aneurysm locations were ACoA (31), MCA (36), supraclinoid ICA (4), carotid bifurcation (2), basilar (7), PCA (3), PICA (2), and VA (1). Ninety-three devices were implanted (63 LVIS jr, 15 LEO Baby, 14 ACCLINO Flex and 1 Neuroform Atlas) through the double lumen balloons (Scepter C or XC and Eclipse 2 L). We found 2 minor clinical events (2.4%) and 1 major event (1.2%). Total intra-procedural technical complication rate was 11.6%. Follow-up was available for 71 patients with an average follow-up of 7 months. Complete and near complete occlusion was 90.1%. Residual aneurysms were seen in 9.9%.

Conclusion: The "combined remodeling technique" with low-profile stents delivered through double-lumen balloons is technically feasible, safe, and effective for the treatment of intracranial aneurysms. This technique allows the operator to avoid extra maneuvers.
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http://dx.doi.org/10.1007/s00234-019-02240-xDOI Listing
September 2019

Cylindrical Micelles by the Self-Assembly of Crystalline--Coil Polyphosphazene--P2VP Block Copolymers. Stabilization of Gold Nanoparticles.

Molecules 2019 May 7;24(9). Epub 2019 May 7.

Department of Organic and Inorganic Chemistry (IUQOEM), School of Chemistry, University of Oviedo, 33006 Oviedo, Spain.

During the last number of years a variety of crystallization-driven self-assembly (CDSA) processes based on semicrystalline block copolymers have been developed to prepare a number of different nanomorphologies in solution (micelles). We herein present a convenient synthetic methodology combining: (i) The anionic polymerization of 2-vinylpyridine initiated by organolithium functionalized phosphane initiators; (ii) the cationic polymerization of iminophosphoranes initiated by -PRCl; and (iii) a macromolecular nucleophilic substitution step, to prepare the novel block copolymers poly(bistrifluoroethoxy phosphazene)--poly(2-vinylpyridine) (PTFEP--P2VP), having semicrystalline PTFEP core forming blocks. The self-assembly of these materials in mixtures of THF (tetrahydrofuran) and 2-propanol (selective solvent to P2VP), lead to a variety of cylindrical micelles of different lengths depending on the amount of 2-propanol added. We demonstrated that the crystallization of the PTFEP at the core of the micelles is the main factor controlling the self-assembly processes. The presence of pyridinyl moieties at the corona of the micelles was exploited to stabilize gold nanoparticles (AuNPs).
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http://dx.doi.org/10.3390/molecules24091772DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539542PMC
May 2019

Cationic indium complexes for the copolymerization of functionalized epoxides with cyclic ethers and lactide.

Chem Commun (Camb) 2019 Mar;55(23):3347-3350

University of British Columbia, Department of Chemistry, 2036 Main Mall, Vancouver, BC, Canada.

We report the first example of discrete cationic indium complexes for the copolymerization of epoxides, cyclic ethers, and lactide. [SalenIn][SbF6] in particular proved to be a highly active catalyst for the homo-polymerization of functionalized epoxides and their copolymerization with other cyclic ethers THF, oxetane and oxepane. This catalyst also proved competent in the polymerization of epichlorohydrin and lactide, forming copolymers with good activity and control. Investigation of the role of counteranions and solvent donors on the kinetics of polymerization of epoxides revealed a subtle effect of solvents on initiation rates.
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http://dx.doi.org/10.1039/c8cc08858fDOI Listing
March 2019

Challenges for Optimizing Real-World Evidence in Alzheimer's Disease: The ROADMAP Project.

J Alzheimers Dis 2019 ;67(2):495-501

Maastricht University, Maastricht, and VU University Medical Center, Amsterdam, Netherlands.

ROADMAP is a public-private advisory partnership to evaluate the usability of multiple data sources, including real-world evidence, in the decision-making process for new treatments in Alzheimer's disease, and to advance key concepts in disease and pharmacoeconomic modeling. ROADMAP identified key disease and patient outcomes for stakeholders to make informed funding and treatment decisions, provided advice on data integration methods and standards, and developed conceptual cost-effectiveness and disease models designed in part to assess whether early treatment provides long-term benefit.
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http://dx.doi.org/10.3233/JAD-180370DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6398537PMC
March 2020

Optical coherence tomography: Translation from 3D-printed vascular models of the anterior cerebral circulation to the first human images of implanted surface modified flow diverters.

Interv Neuroradiol 2019 Apr 5;25(2):150-156. Epub 2018 Nov 5.

6 Advocate Health, Cerebrovascular Neurosurgery and Comprehensive Stroke Center, Chicago, IL, USA.

Background: The new generation of flow diverters includes a surface modification with a synthetic biocompatible polymer, which makes the device more biocompatible and less thrombogenic. Optical coherence tomography (OCT) can be used to visualize perforators, stent wall apposition, and intra-stent thrombus. Unfortunately real world application of this technology has been limited because of the limited navigability of these devices in the intracranial vessels. In this report, we share our experience of using 3D-printed neurovascular anatomy models to simulate and test the navigability of a commercially available OCT system and to show the application of this device in a patient treated with the new generation of surface modified flow diverters.

Material And Methods: Navigability of OCT catheters was tested in vitro using four different 3D-printed silicone replicas of the intracranial anterior circulation, after the implantation of surface modified devices. Intermediate catheters were used in different tortuous anatomies and positions. After this assessment, we describe the OCT image analysis of a Pipeline Shield for treating an unruptured posterior communicating artery (PCOM) aneurysm.

Results: Use of intermediate catheters in the 3D-printed replicas was associated with better navigation of the OCT catheters in favorable anatomies but did not help as much in unfavorable anatomies. OCT image analysis of a PCOM aneurysm treated with Pipeline Embolization Device Shield demonstrated areas of unsatisfactory apposition with no thrombus formation.

Conclusions: OCT improves the understanding of the flow diversion technology. The development of less thrombogenic devices, like the Pipeline Flex with Shield Technology, reinforces the need for intraluminal imaging for neurovascular application.
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http://dx.doi.org/10.1177/1591019918808466DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6448367PMC
April 2019

A DFT analysis of the ground and charge-transfer excited states of ScN@I-C fullerene coupled with metal-free and zinc-phthalocyanine.

Phys Chem Chem Phys 2018 Oct;20(40):25841-25848

Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79968, USA.

Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic nitride endohedral C80 fullerenes have greater absorption coefficients in the visible region and electron-accepting abilities similar to C60, which can allow for higher efficiencies in OPV devices. In this work, we have investigated the ground and charge transfer excited states of two co-facial donor-acceptor (D-A) molecular conjugates formed by the non-covalent coupling of trimetallic nitride endohedral fullerene (Sc3N@Ih-C80) with metal-free (H2Pc) and zinc-phthalocyanine (ZnPc) chromophores using DFT calculations. The charge transfer (CT) excitation energies are calculated using the perturbative delta-SCF method that enforces orthogonality between the ground and excited states. The binding energies calculated using the PBE and DFT-D3 methods indicate that the dispersion effects play an important role in the stabilization of these complexes. The ground state dipole moment of the Sc3N@C80-H2Pc dyad is much larger than that of Sc3N@C80-ZnPc, but this is reversed in the excited state where the dipole moment of Sc3N@C80-ZnPc increases significantly. The lowest few excitation energies in the gas phase for the two complexes are very close, in the range of 1.51-2.66 eV for Sc3N@C80-ZnPc and 1.51-2.71 eV for the Sc3N@C80-H2Pc complex. However, the lower ionization potential and lower exciton binding energy make the Sc3N@C80-ZnPc dyad a better candidate for OPVs as compared to the Sc3N@C80-H2Pc dyad.
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http://dx.doi.org/10.1039/c8cp03849jDOI Listing
October 2018

Reversibility of Acquired Hepatocerebral Degeneration After Liver Transplantation.

Liver Transpl 2018 08;24(8):1133-1137

Departamento de Gastroenterología, Pontificia Universidad Católica de Chile, Santiago, Chile.

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http://dx.doi.org/10.1002/lt.25211DOI Listing
August 2018

Publisher Correction: Re-analysis of public genetic data reveals a rare X-chromosomal variant associated with type 2 diabetes.

Nat Commun 2018 05 30;9(1):2162. Epub 2018 May 30.

Barcelona Supercomputing Center (BSC), Joint BSC-CRG-IRB Research Program in Computational Biology, 08034, Barcelona, Spain.

In the originally published version of this Article, the affiliation details for Santi González, Jian'an Luan and Claudia Langenberg were inadvertently omitted. Santi González should have been affiliated with 'Barcelona Supercomputing Center (BSC), Joint BSC-CRG-IRB Research Program in Computational Biology, 08034 Barcelona, Spain', and Jian'an Luan and Claudia Langenberg should have been affiliated with 'MRC Epidemiology Unit, University of Cambridge School of Clinical Medicine, Cambridge Biomedical Campus, Cambridge CB2 0QQ, UK'. Furthermore, the abstract contained an error in the SNP ID for the rare variant in chromosome Xq23, which was incorrectly given as rs146662057 and should have been rs146662075. These errors have now been corrected in both the PDF and HTML versions of the Article.
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http://dx.doi.org/10.1038/s41467-018-04170-3DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5976630PMC
May 2018