The kth nearest neighbor method for estimation of entropy changes from molecular ensembles

All processes involving molecular systems entail a balance between associated enthalpic and entropic changes. Molecular dynamics simulations of the end-points of a process provide in a straightforward way the enthalpy as an ensemble average. Obtaining absolute entropies is still an open problem and most commonly pathway methods are used to obtain free energy changes and thereafter entropy changes. The kth nearest neighbor (kNN) method has been first proposed as a general method for entropy estimation in the mathematical community 20 years ago. Later, it has been applied to compute conformational, positional–orientational, and hydration entropies of molecules. Programs to compute entropies from molecular ensembles, for example, from molecular dynamics (MD) trajectories, based on the kNN method, are currently available. The kNN method has distinct advantages over traditional methods, namely that it is possible to address high-dimensional spaces, impossible to treat without loss of resolution or drastic approximations with, for example, histogram-based methods. Application of the method requires understanding the features of: the kth nearest neighbor method for entropy estimation; the variables relevant to biomolecular and in general molecular processes; the metrics associated with such variables; the practical implementation of the method, including requirements and limitations intrinsic to the method; and the applications for conformational, position/orientation and solvation entropy. Coupling the method with general approximations for the multivariable entropy based on mutual information, it is possible to address high dimensional problems like those involving the conformation of proteins, nucleic acids, binding of molecules and hydration. This article is categorized under: Molecular and Statistical Mechanics > Free Energy Methods Theoretical and Physical Chemistry > Statistical Mechanics Structure and Mechanism > Computational Biochemistry and Biophysics

Dentin Exposure after Tooth Preparation for Laminate Veneers: A Microscopical Analysis to Evaluate the Influence of Operators’ Expertise

Background: To assess the quantity of dentin exposure detected by 3 operators with different clinical expertise for 2 designs of tooth preparation for laminate veneers: window (WI) and butt joint (BJ). Methods: 20 intact maxillary central incisors were collected and then prepared for laminate veneers to a depth of 0.6 mm, with a cervical mini-chamfer finish line of 0.3 mm. Each prepared tooth was analyzed by 3 operators with different expertise: undergraduate student (ST), general practitioner (GP), and prosthodontist (PR), at sight under magnification. Besides descriptive statistics (CI 95%), 2-way ANOVA and Games–Howell tests were used to analyze differences among groups (α = 0.05). Results: The means of percentage and area of detected dentin exposure were WI = 30.48%, 21.57 mm2; BJ = 30.99%, 21.97 mm2; ST/WI = 22.82%, 16.44 mm2; GP/WI = 58.05%, 40.64 mm2; PR/WI = 10.55%, 7.63 mm2; ST/BJ = 28.99%, 20.83 mm2; GP/BJ = 40.56%, 28.32 mm2; PR/BJ = 23.42%, 16.75 mm2. Significant differences were found between ST/WI vs. GP/WI (p = 0.005) and GP/WI vs. PR/WI (p < 0.001). Conclusions: There was no difference in detection of exposed dentin among operators with different expertise for BJ preparation, whereas differences were found between the general practitioner and the other 2 operators in WI. Moreover, the quantity of exposed dentin was not related to different tooth preparation designs

Effects of the combined action of a desensitizing gel and toothpaste on dentin hypersensitivity due to dental bleaching

Objectives: The present study is aimed at evaluating the effectiveness of a fluoride- and potassium nitrate-containing gel and toothpaste in reducing dentinal hypersensitivity due to dental bleaching. Materials and methods: Specific inclusion and exclusion criteria were used to recruit patients for the study. They were randomly allocated to a test or a placebo control group. Patients underwent a treatment of home dental bleaching with 10% carbamide peroxide. Dental shades were evaluated in a standardized environment and dentinal hypersensitivity was valuated by means of evaporation stimuli. A nominal scale was used to score the painful reaction. The patients were recalled 8, 15 and 28 days after the baseline for both shade and sensitivity assessment. Statistical analysis was performed using the Student’s T-test. Results: The patients recall rate was 96.9%. The statistical analysis demonstrated a significant reduction of the painful symptoms in the experimental group (p=0.031) while no statistically significant differences were evidenced in the control group at any follow-up recall (p>0.05). Discussion: The tested agents proved to be safe and effective in the short term. Neither pigmentations nor interferences with the bleaching action of peroxides due to the desensitizing agents were observed. The compliance of the patients to the proposed protocol as well as the motivation to maintain good oral hygiene were paramount in the achievement of the reported results. Conclusions: The use of a desensitizing gel and toothpaste containing fluoride and potassium nitrate was effective in reducing dentinal hypersensitivity due to dental bleaching and did not interfere with the bleaching action of peroxides. Clinical significance: Desensitizing gels and toothpastes containing fluoride and potassium nitrate can be considered safe and effective in the control of tooth sensitivity after dental bleaching

Characteristics of Submucous Myomas and the Risk of Anemia

Background and Objectives: Uterine fibroids still represent the most common indication for hysterectomy for benign pathologies. In the United States, more than 479,000 hysterectomies are performed annually, 46.6% for myomas and 47.7% in women aged from 18 to 44 years. By applying appropriateness criteria to this procedure, it has been estimated that overuse ranges from 16 to 70%. One of the main reasons that induce patients and gynecologists to consider hysterectomy is represented by severe anemia. Materials and Methods: This is a retrospective cohort study of 202 patients with uterine fibroids diagnosed by transvaginal ultrasound who underwent a hysteroscopic procedure. Myoma grade, size, location, and number were assessed by transvaginal scan and office hysteroscopy and correlated to the pre-treatment hemoglobin level. Results: Univariate analysis showed that anemia does not have a statistically significant association with myoma number and with age considered as a numerical predictor. In the patients with myoma type 0, there is a possibility of 81% having anemia regardless of menorrhagia. On the contrary, in patients with myoma type 1 or type 2, the possibility of having anemia varies according to the presence or absence of menorrhagia. If there is menorrhagia, the risk of moderate anemia is only present for myomas >60 mm. Conclusions: The results of this study may contribute to defining objective criteria for the management of submucous myomas and anemia. Our data suggest that submucosal myomas type 0 >10 mm should always be treated, putting patients at risk for anemia. Myomas type 2 and 3 should be treated for the risk of anemia in the presence of menorrhagia episodes or if > of 60 mm. Adequate management of anemia and myomas could reduce the rate of unnecessary hysterectomies

Comparative analysis of 23-, 25-, and 27-gauge forceps stiffness and related displacement

Purpose: To test the stiffness and displacement of different vitreous forceps. Physical features and deformation after multiple procedures were also measured. Methods: Eleven different 23-, 25-, and 27-gauge vitreous forceps were studied. The measurements were repeated loading the probe at different distances from the tip: at the top of the tip and 10 and 20 mm from the tip, respectively. For each probe, 10 successive identical bending tests were performed. The total length and the internal and external diameters of each forceps were also measured. Results: A total of 330 successive identical bending tests were performed. No progression in deformation after the repeated measurements was recorded (p > 0.05). In each gauge group, displacement differences were detected according to the manufacturing metal properties, the total length, and the thickness of the shaft wall. A minimal adequate model to describes forceps displacements in terms of their significant predictors, such as gauge, model, and load distance from the tip, was created. Conclusion: We provided a precise assessment of the stiffness and displacement of different vitreous forceps to enable surgeons to select the optimal instrument according to the benefits and limitations of each forceps

Rare human skin infection with Corynebacterium ulcerans: transmission by a domestic cat

Corynebacterium ulcerans is mainly known for its ability to cause animal infections. Some strains of C. ulcerans produce diphtheria toxin, which can cause life-threatening cardiopathies and neuropathies in humans. Human cutaneous C. ulcerans infection is a very rare disease that mimics classical cutaneous diphtheria. We present a very rare case of a C. ulcerans skin infection caused by a non-diphtheria toxin-producing strain of C. ulcerans that resolved after 3weeks of therapy with amoxicillin-clavulanate. A pet cat was the probable source of infection. The presence of C. ulcerans in the mouth of the cat was confirmed by 16S rRNA gene analysis and the API Coryne system. In cases of human infection with potentially toxigenic corynebacteria, it is important to determine the species and examine the isolate for diphtheria toxin production. If toxigenicity is present, diphtheria antitoxin should be administered immediately. Carriers and potential infectious sources of C. ulcerans include not only domestic livestock but also pet animals. For the primary prevention of disease caused by diphtheria toxin-producing corynebacteria, vaccination with diphtheria toxoid is recommende