Evolutionary algorithms and de novo peptide design

One of the goals of computational chemistry is the automated de novo design of bioactive molecules. Despite significant progress in computational approaches to ligand design and efficient evaluation of binding energy, novel procedures for ligand design are required. Evolutionary computation provides a new approach to this design issue. This paper presents an automated methodology for computer-aided peptide design based on evolutionary algorithms. It provides an automatic tool for peptide de novo design, based on protein surface patches defined by user. Regarding the restrictive constrains of this problem a special emphasis has been made on the design of the evolutionary algorithms implemented.     

An integrated system to remote monitor and control anaerobic wastewater treatment plants through the internet.

The TELEMAC project brings new methodologies from the Information and Science Technologies field to the world of water treatment. TELEMAC offers an advanced remote management system which adapts to most of the anaerobic wastewater treatment plants that do not benefit from a local expert in wastewater treatment. The TELEMAC system takes advantage of new sensors to better monitor the process dynamics and to run automatic controllers that stabilise the treatment plant, meet the depollution requirements and provide a biogas quality suitable for cogeneration. If the automatic system detects a failure which cannot be solved automatically or locally by a technician, then an expert from the TELEMAC Control Centre is contacted via the internet and manages the problem.     

Epoxy paint failure in B-52 fuel tanks: Part II. Influence of DIEGME concentration in the fuel on the failure process

A model has been proposed to explain the failure of the original BMS10-39 epoxy paint on upper vertical surfaces in B-52 fuel tanks. The model involves interaction of the paint with DIEGME, a fuel system ice inhibitor (FSII) in jet fuel, that is distilled from the liquid fuel. In this communication, distillation experiments used to support the model are refined to better match the mass transfer of vapor from fuel in a B-52 fuel tank at close to room temperature. The interaction of these lower temperature distillates with the paint affirms the earlier model. On the basis of these experiments it is proposed that paint failure may be controlled or eliminated by reducing the level of DIEGME in the fuel. Proposed changes in military jet fuel composition are detailed.     

Enoxaparin in the prevention of deep venous thrombosis after major surgery: multicentric study. The Italian Study Group

Four hundred forty-six patients with Tourette Syndrome (TS) and/or their parents completed a 52-item self-report survey about vocal and motor tics, and the frequency of associated co-morbid conditions of aggression, obsessions and compulsions, attentional problems, sleep disturbance, mood disturbance, anxiety, and self-mutilative behaviours which have been frequently reported in the literature on TS. Respondents also responded to an open-ended question regarding the most disabling aspects of TS. Results were analyzed within two age groups; under 18 years of age (N = 245) and 18 years of age or older (N = 177). Tics and associated conditions were the most frequently reported disabling aspect by both age groups. Subjects under age 18, however, reported significantly more frequent problems with hyperactivity, temper control, aggressive behaviours and sleepwalking than adults with TS.     

Seeking the truth about ad hoc join costs

In this paper, we re-examine the results of prior work on methods for computing ad hoc joins. We develop a detailed cost model for predicting join algorithm performance, and we use the model to develop cost formulas for the major ad hoc join methods found in the relational database literature. We show that various pieces of “common wisdom” about join algorithm performance fail to hold up when analyzed carefully, and we use our detailed cost model to derive op timal buffer allocation schemes for each of the join methods examined here. We show that optimizing their buffer allocations can lead to large performance improvements, e.g., as much as a 400% improvement in some cases. We also validate our cost model's predictions by measuring an actual implementation of each join algorithm considered. The results of this work should be directly useful to implementors of relational query optimizers and query processing systems. Edited by M. Adiba. Received May 1993 / Accepted April 1996     

Accelerating entry into supported employment for persons with severe psychiatric disabilities.

Tested the hypothesis that Ss with severe mental illnesses would achieve better vocational outcomes with an accelerated approach to supported employment (AASE), as compared to gradual approaches (GA) with prevocational training. 86 Ss (mean age 35.1 yrs) with a diagnosis of a serious mental illness, were randomly assigned to either the AASE, or the GA, which included a minimum of 4 mo prevocational training. Data were obtained on indicators of vocational outcomes over 2 yrs, and for a limited number of Ss (n=36), during the 4th yr of inception into the program. Initially, only 5% of Ss preferred prevocational training. After 1 yr, AASE Ss showed better outcomes for a range of indicators, including achievement of competitive employment, duration of employment and mean earnings. During the 4th yr, 59% of these Ss were competitively employed, as compared to only 6% of GA Ss. Rehabilitation is more effective using AASE than GA. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Response coding and visuomotor transformation in the Simon task: The role of action goals.

Manual responses can be defined by differing response parameters. Any of them may generate a Simon effect. For all those response parameters, the same implementation of the Simon effect (in terms of subserving mechanism) is assumed. In 3 experiments, subjects had to respond with either fingers or sticks. Temporal properties of the Simon effect changed with response parameters relevant in a task. The Simon effect for manual responses decayed. For stick responses, in which the action goal differed from the anatomical mapping of the acting hand, a sustained Simon effect was observed. However, if the action goal for stick responses was not instrumental for selecting the correct response, the Simon effect decayed. The findings are consistent with the notion of different mechanisms involved in generating a Simon effect. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Synthesis and Evaluation of Blends Formed by Polymeric Crown Ethers and a Fullerene-Containing Primary Ammonium Salt in Organic Thin Films

The synthesis of a series of polymers and cyclopolymers bearing crown ethers of differing structure and affinities towards primary ammonium ions is discussed. These polymers have been tested in their efficiency to form structurally homogeneous thin films when blended with an amphiphilic C₆₀ compound containing a primary ammonium ion functional group. The X-ray reflectivity characterization of the films revealed that the polymer bearing the crown ether with the least affinity for primary ammonium ions, but having the highest degree of polymerization, is the most effective in forming structurally homogeneous thin films.