Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer

We have investigated the slipped parallel and t-shaped structures of carbon dioxide dimer [(CO₂)₂] using both conventional and explicitly correlated coupled cluster methods, inclusive and exclusive of counterpoise (CP) correction. We have determined the geometry of both structures with conventional coupled cluster singles doubles and perturbative triples theory [CCSD(T)] and explicitly correlated cluster singles doubles and perturbative triples theory [CCSD(T)-F12b] at the complete basis set (CBS) limits using custom optimization routines. Consistent with previous investigations, we find that the slipped parallel structure corresponds to the global minimum and is 1.09 kJ mol⁻¹ lower in energy. For a given cardinal number, the optimized geometries and interaction energies of (CO₂)₂ obtained with the explicitly correlated CCSD(T)-F12b method are closer to the CBS limit than the corresponding conventional CCSD(T) results. Furthermore, the magnitude of basis set superposition error (BSSE) in the CCSD(T)-F12b optimized geometries and interaction energies is appreciably smaller than the magnitude of BSSE in the conventional CCSD(T) results. We decompose the CCSD(T) and CCSD(T)-F12b interaction energies into the constituent HF or HF CABS, CCSD or CCSD-F12b, and (T) contributions. We find that the complementary auxiliary basis set (CABS) singles correction and the F12b approximation significantly reduce the magnitude of BSSE at the HF and CCSD levels of theory, respectively. For a given cardinal number, we find that non-CP corrected, unscaled triples CCSD(T)-F12b/VXZ-F12 interaction energies are in overall best agreement with the CBS limit

High-dose-rate Interstitial Brachytherapy Boost with a Pedicled Latissimus Dorsi Myocutaneous Flap for Myxofibrosarcoma of the Arm

Summary: A 71-year-old man was found to have a 7.4 × 2.9 × 7.0 cm myxofibrosarcoma of the right medial arm close to neurovascular structures. He received 50 Gray (Gy) of preoperative external beam radiation. Radical resection resulted in a 15 × 10 cm defect. Nine brachytherapy catheters were placed, and a pedicled latissimus dorsi myocutaneous flap was used in reconstruction. Final pathology confirmed myxofibrosarcoma, high grade. The tumor was <1 mm from 2 margins. A total of 17.5 Gy of brachytherapy was delivered to the surgical bed from postoperative days 7 to 9. The flap developed fat necrosis distally which eventually required surgical debridement on postoperative day 58. It subsequently healed well and maintained good function of the limb. The patient remains under surveillance without evidence of recurrence

Tacrolimus in pediatric renal transplantation

Tacrolimus was used as the primary immunosuppressive agent in 69 pediatric renal transplantations between December 17, 1989, and June 30, 1995. Children undergoing concomitant or prior liver and/or intestinal transplantation were excluded from analysis. The mean recipient age was 10.3±5.0 years (range, 0.7-17.5 years). Seventeen (24.6%) children were undergoing retransplantation, and six (8.7%) had a panel reactive antibody level of 40% or higher. Thirty-nine (57%) cases were with cadaveric kidneys, and 30 (43%) were with living donors. The mean donor age was 28.0±14.7 years (range, 1.0-50.0 years), and the mean cold ischemia time for the cadaveric kidneys was 27.0±9.4 hr. The antigen match was 2.7±1.2, and the mismatch was 3.1±1.2. All patients received tacrolimus and steroids, without antibody induction, and 26% received azathioprine as well. The mean follow-up was 32±20 months. One- and 4-year actuarial patient survival rates were 100% and 95%. One- and 4-year actuarial graft survival rates were 99% and 85%. The mean serum creatinine level was 1.2±0.8 mg/dl, and the calculated creatinine clearance was 82±26 ml/min/1.73 m2. The mean tacrolimus dose was 0.22±0.14 mg/kg/day, and the level was 9.5±4.8 ng/ml. The mean prednisone dose was 2.1±4.9 mg/day (0.07±0.17 mg/kg/day), and 73% of successfully transplanted children were off prednisone. Seventy-nine percent were not taking any antihypertensive medications. The mean serum cholesterol level was 158±54 mg/dl. The incidence of delayed graft function was 4.3%. The incidence of rejection was 49%, and the incidence of steroid-resistant rejection was 6%. The incidence of rejection decreased to 27% in the most recent 26 cases (January 1994 through June 1995). The incidence of new-onset diabetes was 10.1%; six of the seven affected children were able to be weaned off insulin. The incidence of cytomegalovirus disease was 13%, and that of posttransplant lymphoproliferative disorder was 10%; the incidence of posttransplant lymphoproliferative disorder in the last 40 transplants was 5% (two cases). All of the children who developed posttransplant lymphoproliferative disorder are alive and have functioning allografts. Based on this data, we believe that tacrolimus is a superior immunosuppressive agent in pediatric renal transplant patients, with excellent short- and medium-term patient and graft survival, an ability to withdraw steroids in the majority of patients, and, with more experience, a decreasing rate of rejection and vital complications

Posttransplant lymphoproliferative disorders in adult and pediatric renal transplant patients receiving tacrolimus-based immunosuppression

Between March 27, 1989 and December 31, 1997, 1316 kidney transplantations alone were performed under tacrolimus-based immunosuppression at our center. Posttransplant lymphoproliferative disorders (PTLD) developed in 25 (1.9%) cases; the incidence in adults was 1.2% (15/1217), whereas in pediatric patients it was 10.1% (10/99; P<.0001). PTLD was diagnosed 21.0±22.5 months after transplantation, 25.0±24.7 months in adults and 14.4±18.2 months in pediatric patients. Of the 4 adult cases in whom both the donor and recipient Epstein Barr virus (EBV) serologies were known, 2 (50%) were seropositive donor → seronegative recipient. Of 7 pediatric cases in whom both the donor and recipient EBV serologies were known, 6 (86%) were EBV seropositive donor → seronegative recipient. Acute rejection was observed before the diagnosis of PTLD in 8 (53%) of 15 adults and 3 (30%) of 10 pediatric patients. Initial treatment of PTLD included a marked decrease or cessation of immunosuppression with concomitant ganciclovir therapy; two adults and two pediatric patients required chemotherapy. With a mean follow-up of 24.9 ±30.1 months after transplantation, the 1- and 5-year actuarial patient and graft survival rates in adults were 93% and 86%, and 80% and 60%, respectively. Two adults died, 3.7 and 46.2 months after transplantation, of complications related to PTLD, and 10 (including the 2 deaths) lost their allograft 3.7-84.7 months after transplantation. In children, the 1- and 5-year actuarial patient and graft survival rates were 100% and 100%, and 100% and 89%, respectively. No child died; one child lost his allograft 41.3 months after transplantation. One child had presumed recurrent PTLD that responded to discontinuation of tacrolimus and reinitiation of antiviral therapy. The mean serum creatinine level in adults was 2.5±1.2 mg/dl, and in children, it was 1.3±0.6 mg/dl. Under tacrolimus-based immunosuppression, PTLD is less common after renal transplantation in adults than in children, but PTLD in children is associated with more favorable outcomes than in adults

Disentangling Confused Stars at the Galactic Center with Long Baseline Infrared Interferometry

We present simulations of Keck Interferometer ASTRA and VLTI GRAVITY observations of mock star fields in orbit within ~50 milliarcseconds of Sgr A*. Dual-field phase referencing techniques, as implemented on ASTRA and planned for GRAVITY, will provide the sensitivity to observe Sgr A* with infrared interferometers. Our results show an improvement in the confusion noise limit over current astrometric surveys, opening a window to study stellar sources in the region. Since the Keck Interferometer has only a single baseline, the improvement in the confusion limit depends on source position angles. The GRAVITY instrument will yield a more compact and symmetric PSF, providing an improvement in confusion noise which will not depend as strongly on position angle. Our Keck results show the ability to characterize the star field as containing zero, few, or many bright stellar sources. We are also able to detect and track a source down to mK~18 through the least confused regions of our field of view at a precision of ~200 microarcseconds along the baseline direction. This level of precision improves with source brightness. Our GRAVITY results show the potential to detect and track multiple sources in the field. GRAVITY will perform ~10 microarcsecond astrometry on a mK=16.3 source and ~200 microarcsecond astrometry on a mK=18.8 source in six hours of monitoring a crowded field. Monitoring the orbits of several stars will provide the ability to distinguish between multiple post-Newtonian orbital effects, including those due to an extended mass distribution around Sgr A* and to low-order General Relativistic effects. Early characterizations of the field by ASTRA including the possibility of a precise source detection, could provide valuable information for future GRAVITY implementation and observation.Comment: Accepted for publication in Ap

Integrating quantum groups over surfaces

We apply the mechanism of factorization homology to construct and compute category-valued two-dimensional topological field theories associated to braided tensor categories, generalizing the $(0,1,2)$-dimensional part of Crane-Yetter-Kauffman 4D TFTs associated to modular categories. Starting from modules for the Drinfeld-Jimbo quantum group $U_q(\mathfrak g)$ we obtain in this way an aspect of topologically twisted 4-dimensional ${\mathcal N}=4$ super Yang-Mills theory, the setting introduced by Kapustin-Witten for the geometric Langlands program. For punctured surfaces, in particular, we produce explicit categories which quantize character varieties (moduli of $G$-local systems) on the surface; these give uniform constructions of a variety of well-known algebras in quantum group theory. From the annulus, we recover the reflection equation algebra associated to $U_q(\mathfrak g)$, and from the punctured torus we recover the algebra of quantum differential operators associated to $U_q(\mathfrak g)$. From an arbitrary surface we recover Alekseev's moduli algebras. Our construction gives an intrinsically topological explanation for well-known mapping class group symmetries and braid group actions associated to these algebras, in particular the elliptic modular symmetry (difference Fourier transform) of quantum $\mathcal D$-modules.Comment: 57 page, 5 figures. Final version, to appear in J. To

Triplication of a 21q22 region contributes to B cell transformation through HMGN1 overexpression and loss of histone H3 lysine 27 trimethylation

Down syndrome confers a 20-fold increased risk of B cell acute lymphoblastic leukemia (B-ALL)1 and polysomy 21 is the most frequent somatic aneuploidy amongst all B-ALLs2. Yet, the mechanistic links between chr.21 triplication and B-ALL remain undefined. Here we show that germline triplication of only 31 genes orthologous to human chr.21q22 confers murine progenitor B cell self-renewal in vitro, maturation defects in vivo, and B-ALL with either BCR-ABL or CRLF2 with activated JAK2. Chr.21q22 triplication suppresses H3K27me3 in progenitor B cells and B-ALLs, and “bivalent” genes with both H3K27me3 and H3K4me3 at their promoters in wild-type progenitor B cells are preferentially overexpressed in triplicated cells. Strikingly, human B-ALLs with polysomy 21 are distinguished by their overexpression of genes marked with H3K27me3 in multiple cell types. Finally, overexpression of HMGN1, a nucleosome remodeling protein encoded on chr.21q223–5, suppresses H3K27me3 and promotes both B cell proliferation in vitro and B-ALL in vivo