An ONIOM Study of the Bergman Reaction: A Computationally Efficient and Accurate Method for Modeling the Enediyne Anticancer Antibiotics

The Bergman cyclization of large polycyclic enediyne systems that mimic the cores of the enediyne anticancer antibiotics was studied using the ONIOM hybrid method. Tests on small enediynes show that ONIOM can accurately match experimental data. The effect of the triggering reaction in the natural products is investigated, and we support the argument that it is strain effects that lower the cyclization barrier. The barrier for the triggered molecule is very low, leading to a reasonable half-life at biological temperatures. No evidence is found that would suggest a concerted cyclization/H-atom abstraction mechanism is necessary for DNA cleavage.

Semiempirical Study of the Bergman Reaction: Towards a Computationally Efficient and Accurate Method for Modeling Enediyne Anticancer Antibiotics

Over the past 7 years, the enediyne anticancer antibiotics have been widely studied due to their DNA cleaving ability. The focus of these antibiotics, represented by kedarcidin chromophore, neocarzinostatin chromophore, calicheamicin, esperamicin A, and dynemicin A, is on the enediyne moiety contained within each of these antibiotics. In its inactive form, the moiety is benign to its environment. Upon suitable activation, the system undergoes a Bergman cycloaromatization proceeding through a 1,4-dehydrobenzene diradical intermediate. It is this diradical intermediate that is thought to cleave double-stranded dna through hydrogen atom abstraction. Semiempirical, semiempiricalci, Hartree–Fock ab initio, and mp2 electron correlation methods have been used to investigate the inactive hex-3-ene-1,5-diyne reactant, the 1,4-dehydrobenzene diradical, and a transition state structure of the Bergman reaction. Geometries calculated with different basis sets and by semiempirical methods have been used for single-point calculations using electron correlation methods. These results are compared with the best experimental and theoretical results reported in the literature. Implications of these results for computational studies of the enediyne anticancer antibiotics are discussed.

Radiologic identification of disaster victims: a simple and reliable method using CT of the paranasal sinuses

To assess the reliability of radiologic identification using visual comparison of ante and post mortem paranasal sinus computed tomography (CT).

Mild and efficient method for the cleavage of benzylidene acetals using HCl04-Si02 and directconversion of acetals to acetates

HCI04-Si02 has been used successfuIly for the deprotection of benzylidene acetals and the direct conversion of benzylidene acetals to the corresponding di-O-acetates. The reactions are very fast and yields are excellent

Scheduling the production of rolling ingots: Industrial context, model, and solution method

We study a real-world scheduling problem arising in the context of a rolling ingots production. First we review the production process and discuss peculiarities that have to be observed when scheduling a given set of production orders on the production facilities. We then show how to model this scheduling problem using prescribed time lags between operations, different kinds of resources, and sequence-dependent changeovers. A branch-and-bound solution procedure is presented in the second part. The basic principle is to relax the resource constraints by assuming infinite resource availability. Resulting resource conflicts are then stepwise resolved by introducing precedence relationships among operations competing for the same resources. The algorithm has been implemented as a beam search heuristic enumerating alternative sets of precedence relationships.

Patient-specific spinal stiffness in AIS: a preoperative and noninvasive method.

INTRODUCTION The clinical tests currently used to assess spinal biomechanics preoperatively are unable to assess true mechanical spinal stiffness. They rely on spinal displacement without considering the force required to deform a patient's spine. We propose a preoperative method for noninvasively quantifying the three-dimensional patient-specific stiffness of the spines of adolescent idiopathic scoliosis patients. METHODS The technique combines a novel clinical test with numerical optimization of a finite element model of the patient's spine. RESULTS A pilot study conducted on five patients showed that the model was able to provide accurate 3D reconstruction of the spine's midline and predict the spine's stiffness for each patient in flexion, bending, and rotation. Statistically significant variation of spinal stiffness was observed between the patients. CONCLUSION This result confirms that spinal biomechanics is patient-specific, which should be taken into consideration to individualize surgical treatment.

Quality Assessment and Enhancement Method for high-resolution Fourier-Domain OCT Imaging of Retina Laser Lesions

We present an image quality assessment and enhancement method for high-resolution Fourier-Domain OCT imaging like in sub-threshold retina therapy. A Maximum-Likelihood deconvolution algorithm as well as a histogram-based quality assessment method are evaluated.

Pharisaism : its aim and its method

by Travers Herford

Estimates of hospital and physician costs of epilepsy in the United States for 1995 comparing the provider -based survey method and a patient -based medical charts and billing method

This investigation compares two different methodologies for calculating the national cost of epilepsy: provider-based survey method (PBSM) and the patient-based medical charts and billing method (PBMC&BM). The PBSM uses the National Hospital Discharge Survey (NHDS), the National Hospital Ambulatory Medical Care Survey (NHAMCS) and the National Ambulatory Medical Care Survey (NAMCS) as the sources of utilization. The PBMC&BM uses patient data, charts and billings, to determine utilization rates for specific components of hospital, physician and drug prescriptions. ^ The 1995 hospital and physician cost of epilepsy is estimated to be $722 million using the PBSM and $1,058 million using the PBMC&BM. The difference of $336 million results from $136 million difference in utilization and $200 million difference in unit cost. ^ Utilization. The utilization difference of $136 million is composed of an inpatient variation of $129 million, $100 million hospital and $29 million physician, and an ambulatory variation of $7 million. The $100 million hospital variance is attributed to inclusion of febrile seizures in the PBSM, $−79 million, and the exclusion of admissions attributed to epilepsy, $179 million. The former suggests that the diagnostic codes used in the NHDS may not properly match the current definition of epilepsy as used in the PBMC&BM. The latter suggests NHDS errors in the attribution of an admission to the principal diagnosis. ^ The $29 million variance in inpatient physician utilization is the result of different per-day-of-care physician visit rates, 1.3 for the PBMC&BM versus 1.0 for the PBSM. The absence of visit frequency measures in the NHDS affects the internal validity of the PBSM estimate and requires the investigator to make conservative assumptions. ^ The remaining ambulatory resource utilization variance is $7 million. Of this amount, $22 million is the result of an underestimate of ancillaries in the NHAMCS and NAMCS extrapolations using the patient visit weight. ^ Unit cost. The resource cost variation is $200 million, inpatient is $22 million and ambulatory is $178 million. The inpatient variation of $22 million is composed of $19 million in hospital per day rates, due to a higher cost per day in the PBMC&BM, and $3 million in physician visit rates, due to a higher cost per visit in the PBMC&BM. ^ The ambulatory cost variance is $178 million, composed of higher per-physician-visit costs of $97 million and higher per-ancillary costs of $81 million. Both are attributed to the PBMC&BM's precise identification of resource utilization that permits accurate valuation. ^ Conclusion. Both methods have specific limitations. The PBSM strengths are its sample designs that lead to nationally representative estimates and permit statistical point and confidence interval estimation for the nation for certain variables under investigation. However, the findings of this investigation suggest the internal validity of the estimates derived is questionable and important additional information required to precisely estimate the cost of an illness is absent. ^ The PBMC&BM is a superior method in identifying resources utilized in the physician encounter with the patient permitting more accurate valuation. However, the PBMC&BM does not have the statistical reliability of the PBSM; it relies on synthesized national prevalence estimates to extrapolate a national cost estimate. While precision is important, the ability to generalize to the nation may be limited due to the small number of patients that are followed. ^

Water Table Level as Influenced by Rainfall, Crop Requirements, and Tiling Method during the past Three Years

In 1979, a portion of the research farm was pattern tiled including the large tillage plots. This was used as an opportunity to compare tile installation methods: a conventional trenching machine (used widely prior to late 70s), and a trenchless “tile plow” machine. The tile plow inserted plastic tile using a mole approach, which is the current primary tiling method. This research showed that plow and trenching tiling methods were not significantly different and both provided adequate drainage. It also showed that water table measurements were influenced more by timing of water needs of the crop being grown and intensity of the rainfall event than tiling method. This report focuses on continued research completed on these trial plots from 2009 to 2011 measuring water table level.

Practical case with regard to applying the functional and environmental method to low crest level, detached breakwaters

The research work as presented in this article covers the design of detached breakwaters since they constitute a type of coastal defence work with which to combat many of the erosion problems found on beaches in a stable, sustainable fashion. The main aim of this work is to formulate a functional and environmental (but not structural) design method, enabling the fundamental characteristics of a detached breakwater to be defined as a function of the effect it is wished to induce on the coast, and taking into account variables of a different nature (climate, geomorphology and geometry) influencing the changes the shoreline undergoes after its construction. With this article, it is intended to submit the final result of the investigation undertaken, applying the detached breakwater design method as developed to solving a practical case. Thus it may be shown how the method enables a detached breakwater’s geometric pre-sizing to be tackled at a place on the coast with certain climate, geomorphology and littoral dynamic characteristics, first setting the final state of equilibrium it is wanted to obtain therein after its construction.

Consolidation of a wsn and minimax method to rapidly neutralise intruders in strategic installations

Due to the sensitive international situation caused by still-recent terrorist attacks, there is a common need to protect the safety of large spaces such as government buildings, airports and power stations. To address this problem, developments in several research fields, such as video and cognitive audio, decision support systems, human interface, computer architecture, communications networks and communications security, should be integrated with the goal of achieving advanced security systems capable of checking all of the specified requirements and spanning the gap that presently exists in the current market. This paper describes the implementation of a decision system for crisis management in infrastructural building security. Specifically, it describes the implementation of a decision system in the management of building intrusions. The positions of the unidentified persons are reported with the help of a Wireless Sensor Network (WSN). The goal is to achieve an intelligent system capable of making the best decision in real time in order to quickly neutralise one or more intruders who threaten strategic installations. It is assumed that the intruders’ behaviour is inferred through sequences of sensors’ activations and their fusion. This article presents a general approach to selecting the optimum operation from the available neutralisation strategies based on a Minimax algorithm. The distances among different scenario elements will be used to measure the risk of the scene, so a path planning technique will be integrated in order to attain a good performance. Different actions to be executed over the elements of the scene such as moving a guard, blocking a door or turning on an alarm will be used to neutralise the crisis. This set of actions executed to stop the crisis is known as the neutralisation strategy. Finally, the system has been tested in simulations of real situations, and the results have been evaluated according to the final state of the intruders. In 86.5% of the cases, the system achieved the capture of the intruders, and in 59.25% of the cases, they were intercepted before they reached their objective.