Investigation of the Potential Energy Surface for the First Step in the Alkaline Hydrolysis of Methyl Acetate

The potential energy surface for the first step of the alkaline hydrolysis of methyl acetate was explored by a variety of methods. The conformational search routine within SPARTAN was used to determine the lowest energy am1 and pm3 structures for the anionic tetrahedral intermediate. Ab initio single point and geometry optimization calculations were performed to determine the lowest energy conformer, and the linear synchronous transition (lst) method was used to provide an initial structure for transition state optimization. Transition states were obtained at the am1, pm3, 3-21G, and 3-21 + G levels of theory. These transition states were compared with the anionic tetrahedral intermediates to examine the assumption that the intermediate is a good model for the transition state. In addition, the Cramer/Truhlar sm3 solvation model was used at the semiempirical level to compare gas phase and aqueous alkaline hydrolysis of methyl acetate.

The examination and identification of bite marks in foods using 3D scanning and 3D comparison methods

Bite mark analysis offers the opportunity to identify the biter based on the individual characteristics of the dentitions. Normally, the main focus is on analysing bite mark injuries on human bodies, but also, bite marks in food may play an important role in the forensic investigation of a crime. This study presents a comparison of simulated bite marks in different kinds of food with the dentitions of the presumed biter. Bite marks were produced by six adults in slices of buttered bread, apples, different kinds of Swiss chocolate and Swiss cheese. The time-lapse influence of the bite mark in food, under room temperature conditions, was also examined. For the documentation of the bite marks and the dentitions of the biters, 3D optical surface scanning technology was used. The comparison was performed using two different software packages: the ATOS modelling and analysing software and the 3D studio max animation software. The ATOS software enables an automatic computation of the deviation between the two meshes. In the present study, the bite marks and the dentitions were compared, as well as the meshes of each bite mark which were recorded in the different stages of time lapse. In the 3D studio max software, the act of biting was animated to compare the dentitions with the bite mark. The examined food recorded the individual characteristics of the dentitions very well. In all cases, the biter could be identified, and the dentitions of the other presumed biters could be excluded. The influence of the time lapse on the food depends on the kind of food and is shown on the diagrams. However, the identification of the biter could still be performed after a period of time, based on the recorded individual characteristics of the dentitions.

In vitro evaluation of surface roughness, adhesion of periodontal ligament fibroblasts, and Streptococcus gordonii following root instrumentation with Gracey curettes and subsequent polishing with diamond-coated curettes

OBJECTIVES: The objective of the study was to evaluate the efficacy of an additional usage of a diamond-coated curette on surface roughness, adhesion of periodontal ligament (PDL) fibroblasts, and of Streptococcus gordonii in vitro. MATERIALS AND METHODS: Test specimens were prepared from extracted teeth and exposed to instrumentation with conventional Gracey curettes with or without additional use of diamond-coated curettes. Surface roughness (Ra and Rz) was measured before and following treatment. In addition, the adhesion of PDL fibroblasts for 72 h and adhesion of S. gordonii ATCC 10558 for 2 h have been determined. RESULTS: Instrumentation with conventional Gracey curettes reduced surface roughness (median Ra before: 0.36 μm/after: 0.25 μm; p < 0.001; median Rz before: 2.34 μm/after: 1.61 μm; p < 0.001). The subsequent instrumentation with the diamond-coated curettes resulted in a median Ra of 0.31 μm/Rz of 2.06 μm (no significance in comparison to controls). The number of attached PDL fibroblasts did not change following scaling with Gracey curettes. The additional instrumentation with the diamond-coated curettes resulted in a two-fold increase in the number of attached PDL fibroblasts but not in the numbers of adhered bacteria. CONCLUSIONS: Treatment of root surfaces with conventional Gracey curettes followed by subsequent polishing with diamond-coated curettes may result in a root surface which provides favorable conditions for the attachment of PDL fibroblasts without enhancing microbial adhesion. CLINICAL RELEVANCE: The improved attachment of PDL fibroblasts and the limited microbial adhesion on root surfaces treated with scaling with conventional Gracey curettes followed by subsequent polishing with diamond-coated curettes may favor periodontal wound healing.

Comparison among gold standard techniques used for the validation of methods for occlusal caries detection

The aim of this in vitro study was to assess the agreement among four techniques used as gold standard for the validation of methods for occlusal caries detection. Sixty-five human permanent molars were selected and one site in each occlusal surface was chosen as the test site. The teeth were cut and prepared according to each technique: stereomicroscopy without coloring (1), dye enhancement with rhodamine B (2) and fuchsine/acetic light green (3), and semi-quantitative microradiography (4). Digital photographs from each prepared tooth were assessed by three examiners for caries extension. Weighted kappa, as well as Friedman's test with multiple comparisons, was performed to compare all techniques and verify statistical significant differences. Results: kappa values varied from 0.62 to 0.78, the latter being found by both dye enhancement methods. Friedman's test showed statistical significant difference (P < 0.001) and multiple comparison identified these differences among all techniques, except between both dye enhancement methods (rhodamine B and fuchsine/acetic light green). Cross-tabulation showed that the stereomicroscopy overscored the lesions. Both dye enhancement methods showed a good agreement, while stereomicroscopy overscored the lesions. Furthermore, the outcome of caries diagnostic tests may be influenced by the validation method applied. Dye enhancement methods seem to be reliable as gold standard methods.

10-Year Survival and Success Rates of 511 Titanium Implants with a Sandblasted and Acid-Etched Surface: A Retrospective Study in 303 Partially Edentulous Patients

Purpose: This retrospective study assessed the 10-year outcomes of titanium implants with a sandblasted and acid-etched (SLA) surface in a large cohort of partially edentulous patients. Materials and Methods: Records of patients treated with SLA implants between May 1997 and January 2001 were screened. Eligible patients were contacted and invited to undergo a clinical and radiologic examination. Each implant was classified according to strict success criteria. Results: Three hundred three patients with 511 SLA implants were available for the examination. The mean age of the patients at implant surgery was 48 years. Over the 10-year period, no implant fracture was noted, whereas six implants (1.2%) were lost. Two implants (0.4%) showed signs of suppuration at the 10-year examination, whereas seven implants had a history of peri-implantitis (1.4%) during the 10-year period, but presented with healthy peri-implant soft tissues at examination. The remaining 496 implants fulfilled the success criteria. The mean Plaque Index was 0.65 (±0.64), the mean Sulcus Bleeding Index 1.32 (±0.57), the mean Probing Depth 3.27 mm (±1.06), and the mean distance from the implant shoulder to the mucosal margin value -0.42 mm (±1.27). The radiologic mean distance from the implant shoulder to the first bone-to-implant contact was 3.32 mm (±0.73). Conclusion: The present retrospective analysis resulted in a 10-year implant survival rate of 98.8% and a success rate of 97.0%. In addition, the prevalence of peri-implantitis in this large cohort of orally healthy patients was low with 1.8% during the 10-year period.

Interaction Between Nitrous Oxide, Sevoflurane, and Opioids: A Response Surface Approach

BACKGROUND:: The interaction of sevoflurane and opioids can be described by response surface modeling using the hierarchical model. We expanded this for combined administration of sevoflurane, opioids, and 66 vol.% nitrous oxide (N2O), using historical data on the motor and hemodynamic responsiveness to incision, the minimal alveolar concentration, and minimal alveolar concentration to block autonomic reflexes to nociceptive stimuli, respectively. METHODS:: Four potential actions of 66 vol.% N2O were postulated: (1) N2O is equivalent to A ng/ml of fentanyl (additive); (2) N2O reduces C50 of fentanyl by factor B; (3) N2O is equivalent to X vol.% of sevoflurane (additive); (4) N2O reduces C50 of sevoflurane by factor Y. These four actions, and all combinations, were fitted on the data using NONMEM (version VI, Icon Development Solutions, Ellicott City, MD), assuming identical interaction parameters (A, B, X, Y) for movement and sympathetic responses. RESULTS:: Sixty-six volume percentage nitrous oxide evokes an additive effect corresponding to 0.27 ng/ml fentanyl (A) with an additive effect corresponding to 0.54 vol.% sevoflurane (X). Parameters B and Y did not improve the fit. CONCLUSION:: The effect of nitrous oxide can be incorporated into the hierarchical interaction model with a simple extension. The model can be used to predict the probability of movement and sympathetic responses during sevoflurane anesthesia taking into account interactions with opioids and 66 vol.% N2O.

Three-dimensional surface reconstruction within noncontact diffuse optical tomography using structured light

A main field in biomedical optics research is diffuse optical tomography, where intensity variations of the transmitted light traversing through tissue are detected. Mathematical models and reconstruction algorithms based on finite element methods and Monte Carlo simulations describe the light transport inside the tissue and determine differences in absorption and scattering coefficients. Precise knowledge of the sample's surface shape and orientation is required to provide boundary conditions for these techniques. We propose an integrated method based on structured light three-dimensional (3-D) scanning that provides detailed surface information of the object, which is usable for volume mesh creation and allows the normalization of the intensity dispersion between surface and camera. The experimental setup is complemented by polarization difference imaging to avoid overlaying byproducts caused by inter-reflections and multiple scattering in semitransparent tissue.

Microscopic and Spectroscopic Methods for Probing the Clay Water Interface

Clay minerals have a fundamental importance in many processes in soils and sediments such as the bioavailability of nutrients, water retention, the adsorption of common pollutants, and the formation of an impermeable barrier upon swelling. Many of the properties of clay minerals are due to the unique environment present at the clay mineral/water interface. Traditional techniques such as X-ray diffraction (XRD) and absorption isotherms have provided a wealth of information about this interface but have suffered from limitations. The methods and results presented herein are designed to yield new experimental information about the clay mineral/water interface.A new method of studying the swelling dynamics of clay minerals was developed using in situ atomic force microscopy (AFM). The preliminary results presented here demonstrate that this technique allows one to study individual clay mineral unit layers, explore the natural heterogeneities of samples, and monitor swelling dynamics of clay minerals in real time. Cation exchange experiments were conducted monitoring the swelling change of individual nontronite quasi-crystals as the chemical composition of the surrounding environment was manipulated several times. A proof of concept study has shown that the changes in swelling are from the exchange of interlayer cations and not from the mechanical force of replacing the solution in the fluid cell. A series of attenuated total internal reflection Fourier transform infrared spectroscopy (ATR-FTIR) experiments were performed to gain a better understanding of the organization of water within the interlayer region of two Fe-bearing clay minerals. These experiments made use of the Subtractive Kramers-Kronig (SKK) Transform and the calculation of difference spectra to obtain information about interfacial water hidden within the absorption bands of bulk water. The results indicate that the reduction of structural iron disrupts the organization of water around a strongly hydrated cation such as sodium as the cation transitions from an outer-sphere complex with the mineral surface to an inner-sphere complex. In the case of a less strongly hydrated cation such as potassium, reduction of structural iron actually increases the ordering of water molecules at the mineral surface. These effects were only noticed with the reduction of iron in the tetrahedral sheet close to the basal surface where the increased charge density is localized closer to the cations in the interlayer.

Use of Land Surface Temperature to Estimate Surface Energy Fluxes: Contributions of Wilfried Brutsaert and Collaborators

Land surface temperature (LST) plays a key role in governing the land surface energy budget, and measurements or estimates of LST are an integral part of many land surface models and methods to estimate land surface sensible heat (H) and latent heat fluxes. In particular, the LST anchors the potential temperature profile in Monin-Obukhov similarity theory, from which H can be derived. Brutsaert has made important contributions to our understanding the nature of surface temperature measurements as well as the practical but theoretically sound use of LST in this framework. His work has coincided with the wide-spread availability of remotely sensed LST measurements. Use of remotely sensed LST estimates inevitably involves complicating factors, such as: varying spatial and temporal scales in measurements, theory, and models; spatial variability of LST and H; the relationship between measurements of LST and the temperature felt by the atmosphere; and the need to correct satellite-based radiometric LST measurements for the radiative effects of the atmosphere. This paper reviews the progress made in research in these areas by tracing and commenting on Brutsaert's contributions.

Sleep deprivation before stroke is neuroprotective: A pre-ischemic conditioning related to sleep rebound

BACKGROUND AND AIM: We have previously shown in a rat model of focal cerebral ischemia that sleep deprivation after stroke onset aggravates brain damage. Others reported that sleep deprivation prior to stroke is neuroprotective. The main aim of this study was to test the hypothesis that the neuroprotection may be related to an increase in sleep (sleep rebound) during the acute phase of stroke. METHODS: Male Sprague Dawley rats (n=36) were subjected to continuous polygraphic recordings for baseline, total sleep deprivation (TSD), and 24h after ischemia. TSD for 6h was performed by gentle handling and immediately followed by ischemia. Focal cerebral ischemia was induced by permanent occlusion of distal branches of the middle cerebral artery. Control experiments included ischemia without SD (nSD) and sham surgery with TSD (n=6/group). RESULTS: Shortly after stroke, the amount of slow wave sleep (SWS) and paradoxical sleep (PS) increased significantly (p<0.05) in the TSD/ischemia, resulting in an increase in the total sleep time by 30% compared to baseline, or by 20% compared with the nSD/ischemia group. The infarct volume decreased significantly by 50% in the TSD/ischemia compared to nSD group (p<0.02). Removal of sleep rebound by allowing TSD-rats sleep for 24h before ischemia eliminated the reduction in the infarct size. CONCLUSION PRESTROKE: Sleep deprivation results in sleep rebound and reduces brain damage. Sleep rebound may be causally related to the neuroprotection.

3D documentation of footwear impressions and tyre tracks in snow with high resolution optical surface scanning

The three-dimensional documentation of footwear and tyre impressions in snow offers an opportunity to capture additional fine detail for the identification as present photographs. For this approach, up to now, different casting methods have been used. Casting of footwear impressions in snow has always been a difficult assignment. This work demonstrates that for the three-dimensional documentation of impressions in snow the non-destructive method of 3D optical surface scanning is suitable. The new method delivers more detailed results of higher accuracy than the conventional casting techniques. The results of this easy to use and mobile 3D optical surface scanner were very satisfactory in different meteorological and snow conditions. The method is also suitable for impressions in soil, sand or other materials. In addition to the side by side comparison, the automatic comparison of the 3D models and the computation of deviations and accuracy of the data simplify the examination and delivers objective and secure results. The results can be visualized efficiently. Data exchange between investigating authorities at a national or an international level can be achieved easily with electronic data carriers.

Cloning and expression of the gene encoding the major surface protein 5 (MSP5) of Anaplasma phagocytophilum and potential application for serodiagnosis

BACKGROUND: Anaplasma phagocytophilum (formerly known as the human granulocytic ehrlichia, Ehrlichia equi and Ehrlichia phagocytophila) is an obligate intracellular organism causing clinical disease in humans and various species of domestic animals. OBJECTIVES: The objectives of this investigation were to sequence and clone the major surface protein 5 (MSP5) of A phagocytophilum and to evaluate the suitability of this antigen in the serologic diagnosis of anaplasmosis in humans and dogs. METHODS: The msp5 gene of A phagocytophilum was sequenced, cloned, and expressed in Escherichia coli. The predicted amino acid sequence homology of the various MSP5/major antigenic protein 2 orthologs was compared among various Anaplasma and Ehrlichia species. Recombinant MSP5 of A phagocytophilum was used in an ELISA to detect antibodies in serum samples from humans and dogs infected with the organism. RESULTS: Serum samples from 104 individuals previously diagnosed with A phagocytophilum infection, as well as samples from clinically healthy humans, were tested. In addition, multiple samples from 4 dogs experimentally infected with 2 different geographic isolates of A phagocytophilum and 5 dogs naturally infected with a Swiss isolate were tested using ELISA. Using this group of immunofluorescent antibody test-positive and immunofluorescent antibody test-negative samples, we found the overall agreement between assays to be >90%. CONCLUSIONS: These results indicate that recombinant MSP5 has potential for use as a diagnostic test antigen to detect infection with A phagocytophilum in both dogs and humans. However, sequence similarities among orthologs of MSP5 in related species of anaplasma and ehrlichia suggest that cross-reactivity among these pathogens is likely if the entire peptide is used as a test antigen.

Influence of various surface treatments on reosseointegration around contaminated implants

The similarity of periodontitis and peri-implantitis demands for the utilization of similar principles for the treatment. Different decontamination methods were available cleaning of implant surfaces contaminated with bacteria. The aim of the present study was to evaluate the effects of various decontamination methods on reosseointegration on contaminated implants. Six mongrel dogs were used. The mandibular 1st molars and all premolars were removed bilaterally. Three months later, experi- mental implants with different surface characters were installed in each sides of the mandible. The implant consisted of two parts; the implant body and an exchangeable intraosseous implant cylinder. After osseointegration, experimental peri-implantitis was induced by cotton ligatures until the bone loss reached the junction of the two segments of the implant. After debridement of the bone defects, three treatment models were performed; (i) contaminated cylinders were removed, pristine cylinders were placed; (ii) contaminated cylinders were cleaned in situ with saline and (iii) contaminated cylinders was removed, cleaned with saline, sterilized by autoclaving. All implants were covered with membranes. After 3 months, histological evaluations were accomplished. The results indicated that in situ saline therapy demonstrated a significant difference at SLA surfaces in bone-implant-contact. Treatment of contaminated implants in situ with saline resulted in resolution of peri-implantitis and bone fill in defects.

Clinical performance of wide-body implants with a sandblasted and acid-etched (SLA) surface: results of a 3-year follow-up study in a referral clinic

PURPOSE: The aim of this study was to evaluate the 3-year success rates of wide-body implants with a regular- or wide-neck configuration and a sandblasted, large grit, acid-etched (SLA) surface. MATERIALS AND METHODS: A total of 151 implants were consecutively placed in posterior sites of 116 partially edentulous patients in a referral clinic at the School of Dental Medicine, University of Bern. All implants were restored with cemented crowns or fixed partial dentures after a healing period of 6 to 8 weeks (for implants placed without simultaneous bone augmentation) or 10 to 14 weeks (for implants with simultaneous bone augmentation). All patients were recalled 36 months following implant placement for a clinical and radiographic examination. RESULTS: One implant failed to integrate during healing, and 11 implants were lost to follow-up and considered dropouts. The remaining 139 implants showed favorable clinical and radiographic findings and were considered successfully integrated at the 3-year examination. This resulted in a 3-year success rate of 99.3%. Radiographic evaluation of 134 implants indicated stability of the crestal bone levels: During the study period, the crestal bone level changed less than 0.5 mm for 129 implants. CONCLUSION: Successful tissue integration was achieved with wide-body implants with a regular or a wide-neck configuration and an SLA surface with high predictability. This successful tissue integration was well maintained for up to 3 years of follow-up.

Clinical field trial examining an implant with a sand-blasted, acid-etched surface

BACKGROUND: Conventionally, endosseous dental implants have required 3 to 6 months of uninterrupted healing based on observations for dental implants that were characterized by a relatively smooth machined surface. Many studies have since demonstrated that implants with a roughened surface resulted in greater bone apposition, earlier bone contact, and a stronger bond between the implant and the bone, suggesting that implants with roughened surfaces could be loaded earlier than 3 to 6 months. Formal clinical studies confirmed that implants with rough surfaces can have abutments placed and be loaded occlusally as early as 6 weeks postplacement. The purpose of this prospective, human clinical investigation was to evaluate a large number of implants with a specific rough surface (sand-blasted acid-etched [SLA]) placed in everyday practice under routine private-practice conditions. METHODS: A prospective, multicenter, human clinical observational study was initiated with the goal of recruiting a minimum of 500 patients and 800 implants. The implants were to be placed and restored in predominantly private-practice settings around the world. Ninety-two practitioners in 16 countries agreed to participate, and 86 followed the study design. Patients had to be in good health, have sufficient bone to encase the implant, and agree to return for recall appointments. Exclusion criteria included heavy smoking (>10 cigarettes a day) and bone augmentation procedures at the implant site. All implants were two-piece (an abutment was to be placed after 6 weeks of healing) and were characterized by the presence of a transmucosal polished collar. Each implant had an SLA surface. All implants were positioned using a non-submerged (single-stage) surgical technique. Survival and success rates were calculated by life-table analyses. RESULTS: A total of 706 patients were enrolled and 1,406 implants were placed. In the final analyses, 590 patients with 990 implants (70.4% of those enrolled) met all inclusion criteria, including placement of an abutment and provisional restoration within 63 days of surgical placement. The majority of implants were 10 and 12 mm long (78.7%) and were placed in type II and III bone (87%). Seventy-three percent of the implants were placed in the mandible, and 27% were placed in the maxilla. The cumulative survival rate was 99.56% at 3 years and 99.26% at 5 years. The overall success rate was 99.12% at 3 years and 97.38% after 5 years. CONCLUSIONS: Under private-practice conditions, implants with an SLA surface could be placed and restored predictably within 6 to 8 weeks. Data from this prospective, multicenter, human observational study reinforced the results of more formal clinical studies and demonstrated that implants with the SLA surface can be restored in patients in approximately half of the time of conventional healing periods.