Search

Full-dimensional (12D) vibrational states of the methanol molecule (CH 3 OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better than 0.5 cm -1 with respect to the basis and grid size up to the first overtone of the CO stretch, ca. 2000 cm -1 beyond the zero-point vibrational energy. About 70 torsion-vibration states are reported and assigned. The computed vibrational energies agree with the available experimental data within less than a few cm -1 in most cases, which confirms the good accuracy of the potential energy surface. The computations are carried out using curvilinear normal coordinates with the option of path-following coefficients, which minimize the coupling of the small- and large-amplitude motions. It is important to ensure tight numerical fulfillment of the C 3v (M) molecular symmetry for every geometry and coefficient set used to define the curvilinear normal coordinates along the torsional coordinate to obtain a faithful description of degeneracy in this floppy system. The reported values may provide a computational reference for fundamental spectroscopy, astrochemistry, and for the search of the proton-to-electron mass ratio variation using the methanol molecule.

Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al. , Phys. Chem. Chem. Phys. , 2019, 21 , 13504-13525]. A simple polarizability model is used to compute Raman transition moments that may be relevant for future direct observation of the intermolecular dynamics. Non-negligible Δ K ≠ 0 transition moments arise in this symmetric top system due to strong rovibrational couplings.

All vibrational energies of the formic acid molecule in different forms ( trans -, cis -, delocalized -) were converged up to 4500 cm -1 beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential energy surface [D. P. Tew and W. Mizukami, J. Phys. Chem. A , 120 , 9815-9828 (2016)]. The full-dimensional dipole and polarizability surfaces were fitted to points computed at the CCSD/aug-cc-pVTZ level of theory. Then, body-fixed vibrational dipole and polarizability transition moments were evaluated and used to simulate jet-cooled infrared and Raman spectra of HCOOH. The benchmark-quality vibrational energy, transition moment, and wave function data will be used in further work for comparison with vibrational experiments, and in further rovibrational computations.

Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are important types of molecular motions. Their fundamentally correct and detailed description can be obtained by solving the nuclear Schrödinger equation on a potential energy surface. Many of the chemically interesting processes involve quantum nuclear motions which are 'delocalized' over multiple potential energy wells. These 'large-amplitude' motions in addition to the high dimensionality of the vibrational problem represent challenges to the current (ro)vibrational methodology. A review of the quantum nuclear motion methodology is provided, current bottlenecks of solving the nuclear Schrödinger equation are identified, and solution strategies are reviewed. Technical details, computational results, and analysis of these results in terms of limiting models and spectroscopically relevant concepts are highlighted for selected numerical examples.

The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of X. G. Wang and T. Carrington, Jr. [J. Chem. Phys. 154, 124112 (2021)] that used an approach tailored for floppy dimers with an analytic dimer Hamiltonian and a non-product basis set including Wigner D functions. It is shown in the present work that the GENIUSH black-box-type rovibrational method can approach the performance of the tailor-made computation for the example of the floppy methane-water dimer. Rovibrational transition energies and intensities are obtained in the black-box-type computation with a twice as large basis set and in excellent numerical agreement in comparison with the more efficient tailor-made approach.

Curvilinear kinetic energy models are developed for variational nuclear motion computations including the inter- and the low-frequency intra-molecular degrees of freedom of the formic acid dimer. The coupling of the inter- and intra-molecular modes is studied by solving the vibrational Schrödinger equation for a series of vibrational models, from two up to ten active vibrational degrees of freedom by selecting various combinations of active modes and constrained coordinate values. Vibrational states, nodal assignment, and infrared vibrational intensity information is computed using the full-dimensional potential energy surface (PES) and electric dipole moment surface developed by Qu and Bowman [Phys. Chem. Chem. Phys., 2016, 18, 24835; J. Chem. Phys., 2018, 148, 241713]. Good results are obtained for several fundamental and combination bands in comparison with jet-cooled vibrational spectroscopy experiments, but the description of the ν 8 and ν 9 fundamental vibrations, which are close in energy and have the same symmetry, appears to be problematic. For further progress in comparison with experiment, the potential energy surface, and in particular, its multi-dimensional couplings representation, requires further improvement.

Background Limited data exist about the impact of gender-specific outcomes in patients with heart failure (HF) who develop concomitant sepsis. Methods This is a retrospective cohort study of patients with HF who developed sepsis. Clinical outcomes, including in-hospital mortality, development of cardiogenic shock (CS), pulmonary edema requiring urgent intravenous diuretics (IVD), acute kidney injury (AKI), length of stay (LOS), and 30-day HF-related readmission, were evaluated in men vs. women. Results This cohort of 618 patients includes 272 (44%) women with a mean age of 75±14 years. Coronary artery disease (p<0.0001), diabetes mellitus (p=0.0213), stage ≥ 3 chronic kidney disease (p<0.0001), and HF with reduced ejection fraction (HFrEF) (p=0.0015) were more prevalent in men. The implementation of the Surviving Sepsis Campaign (i.e., intravenous (IV) crystalloids in the first six hours) was more aggressive in women (p=0.0192). There was no difference in in-hospital mortality (p=0.2385) between men and women. After adjusting for HF types, women with HF with preserved ejection fraction (HFpEF) developed more episodes of pulmonary edema requiring urgent IVD (p=0.0389), while men with HFpEF had more CS requiring inotropes (p=0.0400) and a longer LOS (p=0.0434). Conversely, women with HFrEF were most likely to develop CS requiring inotropes (p=0.0132). Conclusion Women with HF who developed sepsis receive a more aggressive implementation of the Surviving Sepsis Campaign than men, leading to more pulmonary edema events in women with HFpEF and more cardiogenic shock in women with HFrEF. A cautiously tailored approach is desperately needed for patients with HF who develop sepsis., Competing Interests: The authors have declared that no competing interests exist., (Copyright © 2020, Al Abbasi et al.)

A full-dimensional ab initio potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including all twelve (12) vibrational degrees of freedom of the methane-argon complex using the GENIUSH computer program and the Smolyak sparse grid method. The full-dimensional computations make it possible to study the fine details of the interaction and distortion effects and to make a direct assessment of the reduced-dimensionality models often used in the quantum dynamics study of weakly-bound complexes. A 12-dimensional (12D) vibrational computation including only a single harmonic oscillator basis function (9D) to describe the methane fragment (for which we use the ground-state effective structure as the reference structure) has a 0.40 cm -1 root-mean-square error (rms) with respect to the converged 12D bound-state excitation energies, which is less than half of the rms of the 3D model set up with the 〈r〉 0 methane structure. Allowing 10 basis functions for the methane fragment in a 12D computation performs much better than the 3D models by reducing the rms of the bound state vibrational energies to 0.07 cm -1 . The full-dimensional potential energy surface correctly describes the dissociation of the system, which together with further development of the variational (ro)vibrational methodology opens a route to the study of the role of dispersion forces in the excited methane vibrations and the energy transfer from the intra- to the intermolecular vibrational modes.

The complex of a methane molecule and a fluoride anion represents a 12-dimensional (12D), four-well vibrational problem with multiple large-amplitude motions, which has challenged the quantum dynamics community for years. The present work reports vibrational band origins and tunneling splittings obtained in a full-dimensional variational vibrational computation using the GENIUSH program and the Smolyak quadrature scheme. The converged 12D vibrational band origins and tunneling splittings confirm complementary aspects of the earlier full- and reduced-dimensionality studies: (1) the tunneling splittings are smaller than 0.02 cm -1 ; (2) a single-well treatment is not sufficient (except perhaps the zero-point vibration) due to a significant anharmonicity over the wells; and thus, (3) a full-dimensional treatment appears to be necessary. The present computations extend to a higher energy range than earlier work, show that the tunneling splittings increase upon vibrational excitation of the complex, and indicate non-negligible "heavy-atom" tunneling.

Methodological progress is reported in the challenging direction of a black-box-type variational solution of the (ro)vibrational Schrödinger equation applicable to floppy, polyatomic systems with multiple large-amplitude motions. This progress is achieved through the combination of (i) the numerical kinetic-energy operator (KEO) approach of Mátyus et al. [J. Chem. Phys. 130, 134112 (2009)] and (ii) the Smolyak nonproduct grid method of Avila and Carrington, Jr. [J. Chem. Phys. 131, 174103 (2009)]. The numerical representation of the KEO makes it possible to choose internal coordinates and a body-fixed frame best suited for the molecular system. The Smolyak scheme reduces the size of the direct-product grid representation by orders of magnitude, while retaining some of the useful features of it. As a result, multidimensional (ro)vibrational states are computed with system-adapted coordinates, a compact basis- and grid-representation, and an iterative eigensolver. Details of the methodological developments and the first numerical applications are presented for the CH 4 ·Ar complex treated in full (12D) vibrational dimensionality.

A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

In this paper, we demonstrate that it is possible to apply collocation to compute vibrational energy levels of a five-atom molecule using an exact kinetic energy operator (with cross terms and coordinate-dependent coefficients). This is made possible by using (1) a pruned basis of products of univariate functions; (2) a Smolyak grid made from nested sequences of grids for each coordinate; (3) a collocation method that obviates the need to solve a generalized eigenvalue problem; (4) an efficient sequential transformation between the (nondirect product) grid and the (nondirect product) basis representations; and (5) hierarchical univariate functions that make it possible to avoid storing large intermediate vectors. The accuracy of the method is confirmed by computing 500 vibrational energy levels of methane.

In this paper, we improve the collocation method for computing vibrational spectra that was presented in the work of Avila and Carrington, Jr. [J. Chem. Phys. 143, 214108 (2015)]. Known quadrature and collocation methods using a Smolyak grid require storing intermediate vectors with more elements than points on the Smolyak grid. This is due to the fact that grid labels are constrained among themselves and basis labels are constrained among themselves. We show that by using the so-called hierarchical basis functions, one can significantly reduce the memory required. In this paper, the intermediate vectors have only as many elements as the Smolyak grid. The ideas are tested by computing energy levels of CH 2 NH.

Whereas the protein composition and overall shape of several giant virus capsids have been described, the mechanism by which these large capsids assemble remains enigmatic. Here, we present a reconstruction of the capsid of Cafeteria roenbergensis virus (CroV), one of the largest viruses analyzed by cryo-electron microscopy (cryo-EM) to date. The CroV capsid has a diameter of 3,000 Å and a Triangulation number of 499. Unlike related mimiviruses, the CroV capsid is not decorated with glycosylated surface fibers, but features 30 Å-long surface protrusions that are formed by loops of the major capsid protein. Based on the orientation of capsomers in the cryo-EM reconstruction, we propose that the capsids of CroV and related giant viruses are assembled by a newly conceived assembly pathway that initiates at a five-fold vertex and continuously proceeds outwards in a spiraling fashion.

In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and wavefunctions are determined from values of the potential on a Smolyak grid. The kinetic energy matrix-vector product is evaluated by transforming a vector labelled with (nondirect product) grid indices to a vector labelled by (nondirect product) basis indices. Both the transformation and application of the kinetic energy operator (KEO) scale favorably. Collocation facilitates dealing with complicated KEOs because it obviates the need to calculate integrals of coordinate dependent coefficients of differential operators. The ideas are tested by computing energy levels of HONO using a KEO in bond coordinates.

We propose a new method for obtaining potential energy surfaces in sum-of-products (SOP) form. If the number of terms is small enough, a SOP potential surface significantly reduces the cost of quantum dynamics calculations by obviating the need to do multidimensional integrals by quadrature. The method is based on a Smolyak interpolation technique and uses polynomial-like or spectral basis functions and 1D Lagrange-type functions. When written in terms of the basis functions from which the Lagrange-type functions are built, the Smolyak interpolant has only a modest number of terms. The ideas are tested for HONO (nitrous acid).

Anthrax toxin receptors act as molecular clamps or switches that control anthrax toxin entry, pH-dependent pore formation, and translocation of enzymatic moieties across the endosomal membranes. We previously reported that reduction of the disulfide bonds in the immunoglobulin-like (Ig) domain of the anthrax toxin receptor 2 (ANTXR2) inhibited the function of the protective antigen (PA) pore. In the present study, the disulfide linkage in the Ig domain was identified as Cys255-Cys279 and Cys230-Cys315. Specific disulfide bond deletion mutants were achieved by replacing Cys residues with Ala residues. Deletion of the disulfide bond C255-C279, but not C230-C315, inhibited the PA pore-induced release of the fluorescence dyes from the liposomes, suggesting that C255-C279 is essential for PA pore function. Furthermore, we found that deletion of C255-C279 did not affect PA prepore-to-pore conversion, but inhibited PA pore membrane insertion by trapping the PA membrane-inserting loops in proteinaceous hydrophobic pockets. Fluorescence spectra of Trp59, a residue adjacent to the PA-binding motif in von Willebrand factor A (VWA) domain of ANTXR2, showed that deletion of C255-C279 resulted in a significant conformational change on the receptor ectodomain. The disulfide deletion-induced conformational change on the VWA domain was further confirmed by single-particle 3D reconstruction of the negatively stained PA-receptor heptameric complexes. Together, the biochemical and structural data obtained in this study provides a mechanistic insight into the role of the receptor disulfide bond C255-C279 in anthrax toxin action. Manipulation of the redox states of the receptor, specifically targeting to C255-C279, may become a novel strategy to treat anthrax.

Gam1, an early gene product of an avian adenovirus, is essential for viral replication. Gam1 is the first viral protein found to globally inhibit cellular SUMOylation, a critical posttranslational modification that alters the function and cellular localization of proteins. The interaction details at the interface between Gam1 and its cellular targets remain unclear due to the lack of structural information. Although Gam1 has been previously characterized, the purity of the protein was not suitable for structural investigations. In the present study, the gene of Gam1 was cloned and expressed in various bacterial expression systems to obtain pure and soluble recombinant Gam1 protein for in vitro functional and structural studies. While Gam1 was insoluble in most expression systems tested, it became soluble when it was expressed as a fusion protein with trigger factor (TF), a ribosome associated bacterial chaperone, under the control of a cold shock promoter. Careful optimization indicates that both low temperature induction and the chaperone function of TF play critical roles in increasing Gam1 solubility. Soluble Gam1 was purified to homogeneity through sequential chromatography techniques. Monomeric Gam1 was obtained via size exclusion chromatography and analyzed by dynamic light scattering. The SUMOylation inhibitory function of the purified Gam1 was confirmed in an in vitro assay. These results have built the foundation for further structural investigations that will broaden our understanding of Gam1's roles in viral replication., (Copyright © 2014 Elsevier Inc. All rights reserved.)

In this paper, we present a new collocation method for solving the Schroedinger equation. Collocation has the advantage that it obviates integrals. All previous collocation methods have, however, the crucial disadvantage that they require solving a generalized eigenvalue problem. By combining Lagrange-like functions with a Smolyak interpolant, we device a collocation method that does not require solving a generalized eigenvalue problem. We exploit the structure of the grid to develop an efficient algorithm for evaluating the matrix-vector products required to compute energy levels and wavefunctions. Energies systematically converge as the number of points and basis functions are increased.

In this paper, we present new basis pruning schemes and compatible quadrature grids for solving the vibrational Schrödinger equation. The new basis is designed to include the product basis functions coupled by the largest terms in the potential and important for computing low-lying vibrational levels. To solve the vibrational Schrödinger equation without approximating the potential, one must use quadrature to compute potential matrix elements. For a molecule with more than five atoms, the use of iterative methods is imperative, due to the size of the basis and the quadrature grid. When using iterative methods in conjunction with quadrature, it is important to evaluate matrix-vector products by doing sums sequentially. This is only possible if both the basis and the grid have structure. Although it is designed to include only functions coupled by the largest terms in the potential, the new basis and also the quadrature for doing integrals with the basis have enough structure to make efficient matrix-vector products possible. When results obtained with a multimode approximation to the potential are accurate enough, full-dimensional quadrature is not necessary. Using the quadrature methods of this paper, we evaluate the accuracy of calculations made by making multimode approximations.

Background: Migration of dental implants into the maxillary sinus is an uncommon, but increasingly reported complication. Implant migration may result from initial lack of primary stability, intrasinusal and nasal pressure changes, autoimmune reaction to the implant or incorrect distribution of occlusal forces. This retrospective study aims at analyzing the factors that may influence implant migration into the maxillary sinus cavity., Material and Methods: Fourteen patients presenting a total 15 implants that migrated into the maxillary sinus were recruited. Diagnosis of this complication was based on imaging techniques, such as cone beam computerized tomography scan and panoramic radiography. Clinical data were recorded in all cases and processed for statistical analysis., Results: ABH was below 6 mm in the majority of cases. However, almost 50% of the patients did not receive any site preparation treatment prior to implant insertion. Five patients (33.3%) were treated by osteotome techniques, but only one of them had bone grafting. Therefore, 73.3% of sites did not receive any biomaterial to increase available bone height. The most common complication-associated factors found on this study were related to implant design (cylindrical), implant dimension (diameter), implant restoration/rehabilitation method (partial removable denture), site-specific anatomy (initial residual bone height between 5 and 6.9 mm), demographics (age), and biomaterials., Conclusion: Patient selection and proper treatment planning, as well as the application of the appropriate sinus augmentation technique, are critical aspects that should be controlled to minimize the risk of implant migration into the maxillary sinus cavity., (© 2011 John Wiley & Sons A/S.)

We present the experience of General Hospital CMN La Raza from 1996 to 2011. In this period, we have made 40 liver transplants in adults and 22 pediatric liver transplants. A 100% of adult population received a graft from deceased donor; while in the pediatric age group, 60% were from deceased donor and 40% from living donor. The long-term follow-up is shown only for adult group due to lack of data in the pediatric group. The mean age for the adult group is 42 years old and 4.5 years for the pediatric group. The main indications for liver transplantation in adults were: cirrhosis due to chronic hepatitis C in 47.5% and cirrhosis due to alcohol abuse in 15% of the group. In the pediatric group was more likely the biliary atresia (60%) as an indication for liver transplantation followed by fulminant hepatitis (15%). We show the evolution of the hepatectomy's technique in the adult group: it was initially using conventional technique and later it changed to preservation of cava vein (Piggy Back). In the same way, the reconstruction of the bile-duct was initially made using a T-tube stenting and currently, we use end to end bile-duct reconstruction. The patient's survival at 1, 5, and 10 years was 41.5, 27.2, and 13.6%, respectively; with a median of global survival of 6.2 months. Long-term patient's survival has improved after 2004 compared to previous period.

In this paper we propose and test a method for computing numerically exact vibrational energy levels of a molecule with six atoms. We use a pruned product basis, a non-product quadrature, the Lanczos algorithm, and the exact normal-coordinate kinetic energy operator (KEO) with the π(t)μπ term. The Lanczos algorithm is applied to a Hamiltonian with a KEO for which μ is evaluated at equilibrium. Eigenvalues and eigenvectors obtained from this calculation are used as a basis to obtain the final energy levels. The quadrature scheme is designed, so that integrals for the most important terms in the potential will be exact. The procedure is tested on C(2)H(4). All 12 coordinates are treated explicitly. We need only ~1.52 × 10(8) quadrature points. A product Gauss grid with which one could calculate the same energy levels has at least 5.67 × 10(13) points.

Introduction: Maxillary sinus augmentation is a predictable implant site development technique, although several local and systemic factors may influence outcomes. The aim of this study was to evaluate healing patterns and bone remodeling activity following the use of two different graft mixtures for maxillary sinus augmentation., Materials and Methods: Patients in need of maxillary sinus augmentation were randomly assigned to two different groups. A graft mixture using a 50% autologous bone (AB) to 50% anorganic bovine bone (ABB) ratio was used in group 1, while a 20% AB to 80% ABB ratio was utilized for group 2. After a 6-month healing period, bone core biopsies were harvested for histological, histomorphometrical, and immunohistochemical analyses., Results: Twenty-eight subjects participated in this study. No statistically significant differences were found between groups in regards to vital bone and non-mineralized tissue proportions. Higher number of osteoid lines (18.05 ± 10.06 in group 1 vs. 9.01 ± 7.53 in group 2; P = 0.023) and higher cellularity, particularly regarding the number of osteocytes (631.85 ± 607.98 in group 1 vs. 219.08 ± 103.26 in group 2; P = 0.002), were observed in specimens from group 1. Differences in expression patterns of osteopontin and tartrate-resistant acid phosphatase were also detected between groups., Conclusion: AB to ABB ratio appears to influence bone remodeling patterns and cell content following maxillary sinus augmentation procedures. Similar proportion of vital bone was found in specimens obtained from both groups. More cellular presence was observed in samples containing higher proportions of AB., (© 2011 John Wiley & Sons A/S.)

Introduction: Achieving successful tissue regeneration following traditional therapeutic protocols, combining bone grafts and barrier membranes, may be challenging in certain clinical scenarios. A deeper understanding of periodontal and peri-implant wound healing and recent advances in the field of tissue engineering have provided clinicians with novel means to obtain predictable clinical outcomes. The use of growth factors such as recombinant human platelet-derived growth factor-BB (rhPDGF) with biocompatible matrices to promote tissue regeneration represents a promising approach in the disciplines of periodontology and implantology., Areas Covered: This review covers the basic principles of bone and periodontal regeneration, and provides an overview of the biology of PDGF and its potential to predictably and reproducibly promote bone regeneration in regular clinical practice. The results of preclinical and clinical human studies evaluating the effectiveness of growth-factor-enhanced matrices are analyzed and discussed., Expert Opinion: Current available evidence supports the use of rhPDGF-enhanced matrices to promote periodontal and peri-implant bone regeneration.

In this paper we propose a new quadrature scheme for computing vibrational spectra and apply it, using a Lanczos algorithm, to CH(3)CN. All 12 coordinates are treated explicitly. We need only 157'419'523 quadrature points. It would not be possible to use a product Gauss grid because 33 853 318 889 472 product Gauss points would be required. The nonproduct quadrature we use is based on ideas of Smolyak, but they are extended so that they can be applied when one retains basis functions θ(n(1))(r(1))···θ(n(D))(r(D)) that satisfy the condition α(1)n(1) + ··· + α(D)n(D) ≤ b, where the α(k) are integers. We demonstrate that it is possible to exploit the structure of the grid to efficiently evaluate the matrix-vector products required to use the Lanczos algorithm.

Hsp90 is a ubiquitous molecular chaperone that plays a key role in the malignant development of hormone-dependent pathologies such as cancer. An important role for Hsp90 is to facilitate the stable binding of steroid hormones to their respective receptors enabling the ligand-based signal to be carried to the nucleus and ultimately resulting in the up-regulation of gene expression. Along with Hsp90, this dynamic and transient process also involves the recruitment of additional proteins and co-chaperones that add further stability to the mature receptor-chaperone complex. In the work presented here, we describe four new protocols for the bacterial over-expression and column chromatographic purification of the human p23, FKBP52, HOP and SGTα proteins. Each of these proteins plays a distinct role in the steroid hormone receptor regulatory cycle. Affinity, ion-exchange and size-exclusion techniques were used to produce target yields greater than 50mg/L of cultured media, with each purified sample reaching near absolute sample homogeneity. These results reveal a reliable system for the production of p23, FKBP52, HOP and SGTα substrate proteins for use in the investigation of the Hsp90-associated protein interactions of the steroid hormone receptor cycle., (Copyright © 2010 Elsevier B.V. All rights reserved.)

Purpose: To document the clinical and histologic outcomes of sinus augmentation using a novel allogenic bone substitute as a sole grafting material., Materials: Patients in need of sinus augmentation before implant placement were recruited for this study. Sinus augmentation procedures were performed following a lateral approach, using a freeze-dried allograft as the only grafting material. Patients were followed up postoperatively for 6 months. Plaque score, wound healing, and patient discomfort were recorded at each follow-up visit. Implants were placed between 6 and 7 months after sinus augmentation and restored 6 months later. Bone core biopsy specimens were harvested at the time of implant placement and processed for histologic and histomorphometrical analysis. Vital bone, remaining allograft (RA) particles, and nonmineralized tissue percentages were assessed on each sample. Results were expressed as mean percentages with SD., Results: Of the 23 sinus patients, 20 patients underwent sinus augmentation surgery. All patients had satisfactory postoperative healing in the absence of complications. A total of 39 implants were placed. One implant failed and was replaced 3 months later. Histologic analysis revealed the presence of well-organized lamellar bone, in direct contact with RA particles. Mean vital bone was 23.02 +/- 19.11%, mean RA was 22.25 +/- 20.30%, and average nonmineralized tissue was 54.73 +/- 13.51%., Conclusion: Clinical and histologic findings support the suitability of an allograft consisting of a combination of cortical and cancellous chips for sinus augmentation procedures.

Background: Maxillary sinus augmentation is one of the most reliable implant site development options to increase vertical bone height. However, graft consolidation requires adequate angiogenesis and migration of cells involved in osteogenesis and bone remodeling. It is speculated that these biologic events are greatly determined by the dimensions of the maxillary sinus cavity. Hence, the purpose of this study is to assess the influence of the distance from the lateral to the medial wall of the maxillary sinus on the outcomes of sinus augmentation procedures., Methods: A total of 25 patients in need of sinus augmentation were recruited for the study. After initial examination, customized radiographic and surgical guides were fabricated and a cone-beam computerized tomography scan was obtained per patient. The bucco-palatal distance (BPD) was measured at 8, 10, and 12 mm from the alveolar crest. Sinus grafting was performed by a lateral window approach using a particulated allograft material. Patients were followed-up for 6 months. At the time of implant placement, bone core biopsies were harvested using the radiographic-surgical guide. Sections of the bone cores at 8, 10, and 12 mm from the alveolar crest were histomorphometrically analyzed. The proportion of vital bone (%VB) was correlated with the BPD using a statistical model., Results: Twenty-one patients underwent sinus augmentation for a total of 24 sinuses; however, the data analyzed contained only one sinus per patient. One sinus developed an infection after grafting, resulting in a 96% success rate for the sinus grafting procedure. Twenty sinuses were used in the final statistical analysis. Histomorphometric analysis revealed that mean %VB was 22.71 +/- 19.08, mean percent of remaining allograft was 23.39 +/- 20.85, and average percent of non-mineralized connective tissue was 53.90 +/- 13.23. Analysis of the correlation between %VB and BPD by linear regression, using the actual values of BPD showed a strong negative association (R(2) = 0.141; P <0.001)., Conclusion: The findings suggest that the %VB formation after maxillary sinus augmentation is inversely proportional to the sinus BPD.

Introduction: Sinus grafting is a technique oriented to facilitate implant placement in posterior atrophic maxillae. Several modifications of the original technique and a wide variety of materials have been proposed; most of them associated with implant survival rates. However, the quality of the bone obtained after the application of certain grafting materials has not been fully elucidated yet. The aims of this multicenter study were to analyse histomorphometrical samples obtained 6 months after sinus grafting using a composite graft consisting of anorganic bovine bone (ABB)+ autologous bone (AB), and to compare these samples with maxillary pristine bone biopsies., Material and Methods: Ninety maxillary sinus augmentations were performed for delayed implant placement (N = 90) in 45 consecutive patients (test group). Bone cores were harvested 6 months after grafting for histomorphometric and ultrastructural study. Control pristine bone biopsies were taken from the posterior maxilla of 10 patients (control). Bone radiographic changes were assessed up to 24 months after implant loading., Results: The total mean values after analysis of test cores revealed a proportion of 46.08 + or - 16.6% of vital bone, 42.27 + or - 15.1% of non-mineralized connective tissue, and 37.02 + or - 25.1% of the remaining ABB particles. Significant bone remodeling activities were noticed in sinus grafting samples when compared with pristine bone. A statistically significant difference was observed in the number of osteoid lines between two groups, with higher values in the test one (15.1 + or - 11.48% vs. 2.5 + or - 2.2%, P = 0.0005). Ultrastructural study showed that vital trabecular bone was in intimal contact with ABB particles. Radiographic analysis revealed that the higher the proportion of remaining ABB, the lower the total vertical resorption of the graft., Conclusion: Sinus grafting constitutes an excellent model for the study of de novo bone formation patterns and graft consolidation, when a combination of different bone substitutes is applied. The combination of ABB+AB yields highly satisfactory outcomes from both a clinical and a histologic perspective.

The size of the quadrature grid required to compute potential matrix elements impedes solution of the vibrational Schrodinger equation if the potential does not have a simple form. This quadrature grid-size problem can make computing (ro)vibrational spectra impossible even if the size of the basis used to construct the Hamiltonian matrix is itself manageable. Potential matrix elements are typically computed with a direct product Gauss quadrature whose grid size scales as N(D), where N is the number of points per coordinate and D is the number of dimensions. In this article we demonstrate that this problem can be mitigated by using a pruned basis set and a nonproduct Smolyak grid. The constituent 1D quadratures are designed for the weight functions important for vibrational calculations. For the SF(6) stretch problem (D=6) we obtain accurate results with a grid that is more than two orders of magnitude smaller than the direct product Gauss grid. If D>6 we expect an even bigger reduction.

Unlabelled: BACKGROUND OF PROBLEMS:: Sinus augmentation is a predictable procedure to increase bone height in the posterior maxilla to facilitate ideal implant placement. However, the effect of residual alveolar bone height upon overall implant success remains unclear., Aims: : Hence, the objective of this study was to review and evaluate the correlation between amount of remaining crest alveolar bone before sinus augmentation and implant survival rate in grafted areas., Materials: : Medline search was used to identify articles published through September 2006, with preset selection criteria., Results: : A total of 156 peer-reviewed publications were selected. Eighteen publications fulfilled the selection criteria. Despite the great heterogeneity found among the selected studies, we were able to group the selected articles in 2 distinct groups and show average implant survival rate in the following residual bone categories: (1) <5 mm: 96% (80%-100%); and (2) >4 mm 99% (97%-100%)., Conclusion: : The data reviewed from the literature suggests a higher implant survival predictability as available residual bone increases. However, prospective studies with adequate sample size and control of confounding factors are needed to validate this observation.

Background: Implant-supported restorations have become the most popular therapeutic option for professionals and patients for the treatment of total and partial edentulism. When implants are placed in an ideal position, with adequate prosthetic loading and proper maintenance, they can have success rates >90% over 15 years of function. Implants may be considered a better therapeutic alternative than performing more extensive conservative procedures in an attempt to save or maintain a compromised tooth. Inadequate indication for tooth extraction has resulted in the sacrifice of many sound savable teeth. This article presents a chart that can assist clinicians in making the right decision when they are deciding which route to take., Methods: Articles published in peer-reviewed English journals were selected using several scientific databases and subsequently reviewed. Book sources were also searched. Individual tooth- and patient-related features were thoroughly analyzed, particularly when determining if a tooth should be indicated for extraction., Results: A color-based decision-making chart with six different levels, including several factors, was developed based upon available scientific literature. The rationale for including these factors is provided, and its interpretation is justified with literature support., Conclusion: The decision-making chart provided may serve as a reference guide for dentists when making the decision to save or extract a compromised tooth.

With an attempt at achieving faster osseointegration to hasten the overall treatment process, the use of biomimetic agents represents a growing area of research in implant dentistry. This study outlines 4 categories of bioactive agents that may be applied to coat the titanium implant surface: (1) biocompatible ceramics, (2) bioactive proteins, (3) ions, and (4) polymers, and their respective importance in the early stages of osseointegration. The potential bioactive agents investigated include bone morphogenetic proteins, growth factors, type I collagen, RGD peptide, fluoride, or chitosan, among others. The ideal characteristics that biomimetic agents should uphold and factors that may influence their effectiveness are reviewed. They include implant surface texture, time-oriented delivery vehicle and the ability of the agent to reach a target. Some of these agents, such as bioceramics (calcium phosphate salts) or ions (fluoride) are already commercially available and have shown clinical success. Others such as bone morphogenetic proteins are very promising, with an excellent therapeutic potential. A specific implant surface coating may enhance the percentage of bone-to-implant contact as well as speed of osseointegration that allows clinicians to overcome many challenging clinical scenarios.

Objective: To evaluate, in vitro, the antimicrobial effect of ozone gas on strains of reference mutans streptococci and strains isolated from children at a high risk of developing caries., Method and Materials: A series of dilutions was obtained from a total of 41 strains, and the effect of ozone was determined for applications of 10, 20, and 40 seconds, as well as a control, in terms of the reduction of viable bacteria., Results: Ozone application for 10 and 20 seconds produced a significant reduction in the number of bacteria, inversely proportional to the bacterial concentration. When exposure lasted 40 seconds, no viable bacteria were obtained., Conclusions: Both time of application and initial bacterial concentration bear an influence on the antimicrobial effect of ozone on mutans streptococci.

Background and Objectives: Sinus augmentation is a procedure used for augmenting insufficient bone height that is often observed in the maxillary posterior areas. Many different techniques as well as bone graft regimens have been suggested for performing this procedure. It was the goal of this study to compare, clinically and histologically, two different composite grafting regimens used for sinus augmentation., Material and Methods: Five patients, needing a bilateral sinus augmentation to allow implant placement, were recruited for this study. Right sinuses were grafted with cortical bone (collected from overlying the sinus membrane) and bovine hydroxyapatite (HA), while the left side sinuses were grafted with overlying autologous bone plus a bioglass (BG) material. Bone core biopsies were taken at 6 months after sinus graft or at the time of implant insertion. A waiting period of 6 additional months was granted to allow healing, before prosthetic restoration and functional loading. The level of peri-implant bone was evaluated 12 months after loading. A comparative histomorphometric analysis was conducted and a statistical analysis was performed., Results: All implants in both groups were functional after a 12-month loading period. No bone loss was observed radiographically or clinically in both groups. Histologic analysis revealed that both composite grafts had a high biocompatibility. In the bovine HA-containing group, minimal xenogenic graft absorption was noted. In contrast, BG group samples presented a high absorption rate with some remaining particles imbedded in new normal bone., Conclusions: Sinus augmentation using a combination of autogenous bone plus either bovine HA or BG is a predictable technique.

The introduction of osseointegrated implants in dentistry represents a turning point in dental clinical practice. Thanks to their multiple therapeutic possibilities and the high predictability of success, implant therapy is now regarded as an extremely reliable approach to replace missing teeth. The concept of immediate implant loading has recently become popular due to less trauma, reduced overall treatment time, decreased patient's anxiety and discomfort, high patient acceptance and better function and esthetics. Nonetheless, research and understanding in this area are confuse and sometimes contradictory. Hence, it is the purpose of this review to provide rational for immediate implant loading, summarize current available literature, and analyze factors that influencing this newly introduced treatment method. Results from this review indicated that immediate implant loading achieved similar high success rate as that noted in the conventional approach (delayed protocols). However, a careful case selection, proper treatment plan, meticulous surgery and proper design of prosthesis are essential for optimal outcomes when this approach is adopted.

Background: The performance of implant surgery in the posterior maxilla often poses a challenge due to insufficient available bone. Sinus floor elevation was developed to increase needed vertical height to overcome this problem. The present study described and reported a simple, safe and predictable bone graft mixture for the sinus lifting procedure., Material and Methods: Seventy patients were recruited for this study and underwent a sinus lift procedure. All sites were treated with a composite graft of cortical autogenous bone, bovine bone and platelet-rich plasma (PRP). A total of 263 implants (171 Astra Tech and 92 Microdent) were placed either simultaneously or delayed. All sites were clinically and radiographically evaluated 24 months after their prosthetic loading. Biopsy samples were taken from 16 delayed implant placement sites at the time of their implant placement., Results: A 100% implant success rate was found after 24 months of functioning. Only two Microdent implants failed before loading, which translates to a 99% overall implant success rate. No statistically significant differences were found between simultaneous and delayed implant placement. Image processing revealed 34+/-6.34% vital bone, 49.6+/-6.04% connective tissue and 16.4+/-3.23% remaining Bio-Oss particles. However, the histomorphometric analysis showed that the bovine bone was incorporated into new bone formation., Conclusion: The results showed that a composite graft comprised of cortical autogenous bone, bovine bone and PRP mixture can be successfully used for sinus augmentation.

Background: The aims of this study were to evaluate the oral health impacts perceived by patients submitted to different treatments of chronic periodontitis and their association with clinical parameters., Methods: Sixty patients were assigned to one of the following therapeutic groups: control, treated with full-mouth scaling and root planing (SRP); test 1, treated with SRP and 400 mg systemically administered metronidazole (MET) three times per day for 10 days; test 2, treated with SRP and professional supragingival plaque removal (PP) every week for 3 months; and test 3, treated with SRP and MET plus PP. Clinical periodontal measurements and data regarding patients' oral health impacts (perceived impacts on bleeding gums, gingival recession, sensitivity to cold, packing foods, aesthetics, bad breath, and tooth mobility) were collected at baseline and 3 months after therapy., Results: All groups presented significant improvement in oral health perceived impacts. There was no statistically significant difference in the improvement of oral health impacts among groups subjected to different treatments. The clinical data of percentage of deep probing depth, deep clinical attachment level, and bleeding on probing were found to be correlated significantly with oral health impacts., Conclusions: Periodontal treatment leads to a significant reduction of self-perceived impacts regardless of the non-surgical treatment protocol employed. Most of the clinical data were associated with oral health impacts.

Invasion of the maxillary sinus is a relatively frequent complication in dental implant treatment of patients with inadequate bone height in the posterior maxilla. This event usually occurs during surgery and sometimes produces sinusitis. There is a paucity of reports in the literature of implants migrating into the sinus cavity after a period of function. In the 2 clinical cases presented, an intraosseous apical movement of the implants was produced several years after placement of the implants. Hypotheses and possible mechanisms by which an implant may migrate into the maxillary sinus are described.

In the 1960s, when Dr. Belding Scribner discovered how to accomplish the process of dialysis in a repeated way, he could not imagine that in solving such a problem others as or more difficult would appear. Given the technological progress and the impossibility of assisting all patients through the most modern methods, the medical doctor often finds himself faced with the moral dilemma of choosing which patient in the waiting list will receive the treatment. This same dilemma is amplified in the case of organ transplants. Professionals, students, professors of the juridical and health fields, and the population in general, were interviewed as a means of documenting the moral concepts and opinions surrounding this problem. In the reality in which we find ourselves, it seems to us that deciding who lives, and the responsibility for all the events that culminate in such decisions, is still a subject left open to discussion.