Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization.

Using the example of astatine, the heaviest naturally occurring halogen whose isotope At-211 has promising medical applications, we propose a new infrastructure for large-scale computational models of heavy elements with strong relativistic effects. In particular, we focus on developing an accurate force field for At- in water based on reliable relativistic density functional theory (DFT) calculations. To ensure the reliability of such calculations, we design novel basis sets for relativistic DFT, via the particle swarm optimization algorithm to optimize the coefficients of the new basis sets and the polarization-consistent basis set idea's extension to heavy elements to eliminate the basis set error from DFT calculations. The resulting basis sets enable the well-grounded evaluation of relativistic DFT against "gold-standard" CCSD(T) results. Accounting for strong relativistic effects, including spin-orbit interaction, via our redesigned infrastructure, we elucidate a noticeable dissimilarity between At- and I- in halide-water force field parameters, radial distribution functions, diffusion coefficients, and hydration energies. This work establishes the framework for the systematic development of polarization-consistent basis sets for relativistic DFT and accurate force fields for molecular dynamics simulations to be used in large-scale models of complex molecular systems with elements from the bottom of the periodic table, including actinides and even superheavy elements.

Bacterial Biofilm Removal Using Static and Passive Ultrasonic Irrigation.

BACKGROUND: The aim of the present study was to evaluate the efficiency of two irrigating techniques - static and dynamic (passive ultrasonic instrumentation) irrigation in the elimination of bacterial biofilm. MATERIALS AND METHODS: Forty extracted human permanent maxillary central incisors teeth with straight roots and single canals, were randomly allocated to two groups for static irrigation and passive ultrasonic irrigation (PUI). The root canal irrigant used was 2.5 % sodium hypochlorite. The root canals were prepared to tip sizes (20, 40) and tapers (0.04, 0.08). Using system GT instruments (Dentsply Malliefer, Switerzland). The teeth were split longitudinally into two, stained collagen was applied to the canal surfaces and the tooth reassembled for static and PUI. Digital images of the canal surface were taken before and after irrigation with 9, 18, 27 and 37 mL solution. The digital images were analyzed using ImageJ software (National Institute of Health, USA) to quantify residual canal coverage by the stained collagen. The data were analyzed using linear regression models and subjected to statistical analysis. RESULTS: The mean percentage of canal surface with residual collagen increased with the coronal level of canal, decrease in apical size and taper of canal preparation and decrease in the volume of the irrigant. There was less residual collagen after PUI compared with static irrigation. The canal surface facing the open side port of the needle had less residual collagen after irrigation than the opposing surface. CONCLUSION: The stained collagen biomolecular film could not be removed completely either by passive ultrasonic instrumentation or static irrigation. The PUI was found to be more effective in the removal of collagen, especially in the apical part of the root canal.

Microleakage in Resin Composite Restoration following Antimicrobial Pre-treatments with 2% Chlorhexidine and Clearfil Protect Bond.

AIM: To evaluate microleakage in resin composite restorations after antimicrobial pre - treatments. MATERIALS AND METHODS: Forty freshly extracted non carious human premolars were procured. In all forty premolar specimens, class V preparation of standard dimension were prepared and were randomly divided into three experimental and one control group. In all control and experimental groups the class V preparations were restored with FILTEK Z350 composite restorative material. The experimental groups included different self etching primers and 2% Chlorhexidine gluconate. The control group included Xeno III and no antimicrobial pre-treatment was done for the control group. Thereafter these specimens were thermocycled, dried and sealed with nail varnish, leaving 1mm around the restoration and immersed in 0.5% basic fuchsin for 24 hours and then the specimens were subjected for microleakage evaluation. The results were statistically analyzed by Kruskal Wallis Test and Mann Whitney 'U' test. RESULTS: Results indicate that group II (2% chlorhexidine gluconate group) had the minimum mean value (15.05) and group III(Clearfil protect Bond group) and IV(control group) had the maximum mean microleakage at the enamel margin (23.00). At the gingival margin the lowest mean microleakage values were obtained with group I (Clearfil SE bond group) and group II (2% chlorhexidine gluconate) (20.25) and highest with group III and group IV (20.85). The difference was not statistically significant both at the enamel margin and the dentin margin (p>0.05). INTERPRETATION & CONCLUSIONS: Within the limitations of this in-vitro study, we conclude that: None of the materials tested in this study completely eliminated microleakage at the enamel and at the gingival margin.All of the tested materials provided better sealing at the enamel margin than at the gingival margin.

Biomechanical influences of magnetic resonance imaging on the SOUNDTEC Direct System implant.

OBJECTIVE: The purpose of this study was to measure the forces experienced by the SOUNDTEC Direct System magnetic implant during 0.3-T MRI. STUDY DESIGN: Torsional and linear forces imposed on 8 implants were measured by using calibrated neurologic Von Frey hairs and were compared with finite-element analysis predictions and the forces required to separate the incudostapedial joints of unpreserved temporal bones. An implanted embalmed autopsy specimen was also examined before and after 1.5-T MRI. RESULTS: Peak linear force at the orifice of the MRI core measured 0.51g (+/-0.2 SD). Maximum torque occurred at the MRI core center and measured 11.4g-cm (+/-1.2 SD). The mean torque required to separate the incudostapedial joints of 12 unpreserved temporal bones was 33.8g-cm (+/-20.4 SD). The autopsy specimen sustained a 1.5-T MRI scan without disruption of the ossicular chain or explantation. CONCLUSIONS: Physical and mechanical testing of the SOUNDTEC implant indicates that the structural integrity of the ossicles will be maintained during 0.3-T MRI of the human head.

Memorability functions in verbal memory: a longitudinal approach.

Middle-aged (N = 252, M = 39.91), young-old (N = 486, M = 60.77), and old-old (N = 137, M = 74.42) participants in the Seattle Longitudinal Study were tested on two occasions on their recall of a 20-item word list. Proportions of participants in each group correctly recalling each word-unit served as the dependent measure. Word-unit scores obtained in 1991 were regressed on those from 1984, yielding linear functions that varied by age group. Each set of word-unit scores (three groups on two occasions) was then regressed on word familiarity, imageability, primacy, and recency. The relative influence of each of these variables on memorability was then compared, both between and within cohorts. Primacy and familiarity were consistently strong predictors. Imageability and recency were predictive of memorability in the middle-aged group, but less so in the young-old, and not at all in the old-old group. Results and possible implications are discussed.