Evaluation of fit for 3D printed retainers as compared to thermoform retainers

ABSTRACT EVALUATION OF FIT FOR 3D PRINTED RETAINERS AS COMPARED TO THERMOFORM RETAINERS By David Cole, D.M.D. A thesis submitted in partial fulfillment of the requirements for the degree of Master of Science in Dentistry at Virginia Commonwealth University Thesis Directors: Eser Tüfekçi, D.D.S., M.S., Ph.D., M.S.H.A. Professor, Department of Orthodontics Sompop Bencharit, D.D.S., M.S., Ph.D. Associate Professor and Director of Digital Dentistry, Department of General Practice Introduction: Despite recent advances in three-dimensional (3D) printing, little information is available on 3D printed retainers Methods: Three reference models were used to fabricate traditional vacuum formed, commercially-available vacuum formed, and 3D printed retainers. For each model, three retainers were made using the three methods (a total of 27 retainers). To determine the trueness, the distances between the intaglio surface of the retainers and the occlusal surface of the reference models were measured using an engineering software. A small difference was indicative of a good fit. Results: Average differences of the traditional vacuum formed retainers ranged from 0.10 to 0.20mm. The commercially-available and 3D printed retainers had a range of 0.10 to 0.30mm and 0.10 to 0.40mm, respectively. Conclusions: The traditional vacuum formed retainers showed the least amount of deviation from the original reference models while the 3D printed retainers showed the greatest deviation

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the heme binding site and a significant proportion of the protein environment (more than 1000 atoms) using linear-scaling density functional theory and the DFT+U method to correct for self-interaction errors associated with localized 3d states. We confirm both the hydrogen-bonding nature of the discrimination effect (3.6 kcal/mol) and assumptions that the relative strain energy stored in the protein is low (less than 1 kcal/mol). Our calculations significantly widen the scope for tackling problems in drug design and enzymology, especially in cases where electron localization, allostery or long-ranged polarization influence ligand binding and reaction.Comment: 15 pages, 3 figures. Supplementary material 8 pages, 3 figures. This version matches that accepted for J. Phys. Chem. Lett. on 10th May 201

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, namely a linear-scaling density functional theory (DFT) approach wherein the treatment of localized iron 3d electrons is further refined using dynamical mean-field theory (DMFT). This combination of methods explicitly accounts for dynamical and multi-reference quantum physics, such as valence and spin fluctuations, of the 3d electrons, whilst treating a significant proportion of the protein (more than 1000 atoms) with density functional theory. The computed electronic structure of the myoglobin complexes and the nature of the Fe-O2 bonding are validated against experimental spectroscopic observables. We elucidate and solve a long standing problem related to the quantum-mechanical description of the respiration process, namely that DFT calculations predict a strong imbalance between O2 and CO binding, favoring the latter to an unphysically large extent. We show that the explicit inclusion of many body-effects induced by the Hund's coupling mechanism results in the correct prediction of similar binding energies for oxy- and carbonmonoxymyoglobin.Comment: 7 pages, 5 figures. Accepted for publication in the Proceedings of the National Academy of Sciences of the United States of America (2014). For the published article see http://www.pnas.org/content/early/2014/04/09/1322966111.abstrac

UA3/6/6/1 WDCL-FM Sign On

J. David Cole and Donald Zacharias interviewed by unidentified reporter at WDCL-FM sign on event

Modeling Past and Present in the Eastern Highlands of Papua New Guinea

The existence of “fringe societies” in Papua New Guinea has long been recognized by anthropologists. In the New Guinea Highlands, the term refers to peoples who occupy the fringes of more populous and better-known valleys. In many instances, these groups also subsist on staples other than Ipomoea batatas, more commonly known as sweet potato, a tuber introduced to the highlands within the last 300 years. The Awa at the far eastern edge of the Eastern Highlands are such a group, and the word fringe has often been used to describe them. Surprisingly, anthropologists and archaeologists have not seized on the possibility that their unusual subsistence represents a survival of a previous adaptation that has not completed its conversion to the new crop. The authors of this paper use the Awa economy to model a pre-ipomoean past for members of the Tairora language subfamily, namely, the South Tairora, Auyana, and Awa languages. Using archaeological, paleoenvironmental, demographic, and ethnohistorical data from our study area; data for Awa from ethnographer David Boyd’s research; and other sources and simulation modeling, we explore long-standing questions about the dispersal of early horticultural peoples, its determinants, the differentiation of languages, possible time frames for their migrations, and impacts on the resulting landscapes

MODELING PAST AND PRESENT IN THE EASTERN HIGHLANDS OF PAPUA NEW GUINEA: SUPPLEMENTAL MATERIAL

Supplement 1: Contact history in the project areaSupplement 2: Archaeological sequences in the study areaSupplement 3: Methodolog

A review of human sensory dynamics for application to models of driver steering and speed control.

In comparison with the high level of knowledge about vehicle dynamics which exists nowadays, the role of the driver in the driver-vehicle system is still relatively poorly understood. A large variety of driver models exist for various applications; however, few of them take account of the driver's sensory dynamics, and those that do are limited in their scope and accuracy. A review of the literature has been carried out to consolidate information from previous studies which may be useful when incorporating human sensory systems into the design of a driver model. This includes information on sensory dynamics, delays, thresholds and integration of multiple sensory stimuli. This review should provide a basis for further study into sensory perception during driving.This work was supported by the UK Engineering and Physical Sciences Research Council (EP/P505445/1) (studentship for Nash).This is the published version. It first appeared from Springer at http://dx.doi.org/10.1007/s00422-016-0682-x

Bloch-Redfield equations for modeling light-harvesting complexes

We challenge the misconception that Bloch-Redfield equations are a less powerful tool than phenomenological Lindblad equations for modeling exciton transport in photosynthetic complexes. This view predominantly originates from an indiscriminate use of the secular approximation. We provide a detailed description of how to model both coherent oscillations and several types of noise, giving explicit examples. All issues with non-positivity are overcome by a consistent straightforward physical noise model. Herein also lies the strength of the Bloch-Redfield approach because it facilitates the analysis of noise-effects by linking them back to physical parameters of the noise environment. This includes temporal and spatial correlations and the strength and type of interaction between the noise and the system of interest. Finally we analyze a prototypical dimer system as well as a 7-site Fenna-Matthews-Olson (FMO) complex in regards to spatial correlation length of the noise, noise strength, temperature and their connection to the transfer time and transfer