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.     

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.     

Gorillas (Gorilla gorilla) and Orangutans (Pongo pygmaeus) Encode Relevant Problem Features in a Tool-Using Task.

Two important elements in problem solving are the abilities to encode relevant task features and to combine multiple actions to achieve the goal. The authors investigated these 2 elements in a task in which gorillas (Gorilla gorilla) and orangutans (Pongo pygmaeus) had to use a tool to retrieve an out-of-reach reward. Subjects were able to select tools of an appropriate length to reach the reward even when the position of the reward and tools were not simultaneously visible. When presented with tools that were too short to retrieve the reward, subjects were more likely to refuse to use them than when tools were the appropriate length. Subjects were proficient at using tools in sequence to retrieve the reward. (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)     

Neurotrophins and their receptors in the adult hypo- and hyperthyroid rat after kainic acid injection: an in situ hybridization study

Thyroid hormone plays a key role in trophic events during development of the central nervous system. In spite of neurological and psychiatric symptoms associated with adult hypothyroidism, the role of thyroid hormone in mature brain function is less clear. In this paper we investigated the effect of thyroid status on kainic acid-induced up-regulation of mRNAs for members of the nerve growth factor family and related receptors in adult male rats by means of in situ hybridization. We found that in hypothyroid rats there is a dramatic attenuation of the kainic acid-induced up-regulation of mRNA levels for nerve growth factor, brain-derived neurotrophic factor and tyrosine kinase trkB in euthyroid rats. A trend to reduced c-fos mRNA up-regulation, which did not reach significance, was also found, whereas the increase in c-jun mRNA after kainic acid was similar in eu-, hypo- and hyperthyroid rats. These data indicate a severe impairment of the regulation of neurotrophin synthesis after excitotoxin administration in the hippocampus during adult hypothyroidism. Possible roles of thyroid hormone in molecular, biochemical and metabolic mechanisms of this defect are discussed.     

Biofiltration of toluene in the absence and the presence of ethyl acetate under continuous and intermittent loading

BACKGROUND: Two peat biofilters were used for the removal of toluene from air for one year. One biofilter was fed with pure toluene and the other received 1:1 (by weight) ethyl acetate:toluene mixture. RESULTS: The biofilters were operated under continuous loading: the toluene inlet load (IL) at which 80% removal occurred was 116 g m^?3 h^?1 at 57 s gas residence time. Maximum elimination capacity of 360 g m^?3 h^?1 was obtained at an IL of 745 g m^?3 h^?1. The elimination of toluene was inhibited by the presence of ethyl acetate. Intermittent loading, with pollutants supplied for 16 h/day, 5 days/week, did not significantly affect the removal efficiency (RE). Biomass was fully activated in 2 h after night closures, but 6 h were required to recover RE after weekend closures. Live cell density remained relatively constant over the operational period, while the dead cell fraction increased. Finally, a 15 day starvation period was applied and operation then re‐started. Performance was restored with similar re‐acclimatization period to that after weekend closures, and a reduction in dead cell fraction was observed. CONCLUSION: This study demonstrates the capacity of the system to handle intermittent loading conditions that are common in industrial practices, including long‐term starvation. Copyright © 2008 Society of Chemical Industry