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PubMed1982

Respiratory therapy as a component of an integrated hospital information system: the Parkland On-Line Information System (POIS).

Information handling is an important part of the activities of health care professionals, and the Parkland On-line Information System (POIS)--a computerized hospital information system--was established to more efficiently handle the processing and storage of information in our institution. Computerization of a respiratory therapy department is more effective if done in the context of a comprehensive, integrated hospital information system. Information and requests for services flow into the respiratory therapy departmental computer from other hospital terminals, and information, such as patient charges and statistical data, flow out of the departmental computer to those requesting such information. POIS is an implementation of the IBM Patient Care System. We have found that a computerized hospital information system can facilitate patient care by easing the burden of information processing.

Computers↗
PubMed2006

Orbital interaction mechanisms of conductance enhancement and rectification by dithiocarboxylate anchoring group.

We study computationally the electron transport properties of dithiocarboxylate terminated molecular junctions. Transport properties are computed self-consistently within density functional theory and nonequilibrium Green's functions formalism. A microscopic origin of the experimentally observed current amplification by dithiocarboxylate anchoring groups is established. For the 4,4'-biphenyl bis(dithiocarboxylate) junction, we find that the interaction of the lowest unoccupied molecular orbital (LUMO) of the dithiocarboxylate anchoring group with LUMO and highest occupied molecular orbital (HOMO) of the biphenyl part results in bonding and antibonding resonances in the transmission spectrum in the vicinity of the electrode Fermi energy. A new microscopic mechanism of rectification is predicted based on the electronic structure of asymmetrical anchoring groups. We show that the peaks in the transmission spectra of 4'-thiolato-biphenyl-4-dithiocarboxylate junction respond differently to the applied voltage. Depending upon the origin of a transmission resonance in the orbital interaction picture, its energy can be shifted along with the chemical potential of the electrode to which the molecule is more strongly or more weakly coupled.

Journal Article↗
PubMedDate not supplied

A newly developed therapeutic surgical and cardiac intensive care monitor.

A computerized intensive care monitor patterned after a clinical system operating at the University of Alabama has been developed. The system, which has been operating in an intensive care unit since February 1973, is equipped with conventional bedside biomedical instrumentation, special-purpose devices, and keyboard/display terminals interfaced with a minicomputer. Measurement of vital parameters as well as the automatic infusion of blood controlled by the computer in a closed loop feedback mode is available. Communication with the computer via the bedside terminals permits the display and retrieval of clinical data, entry of blood gas measurements and pressure limits for blood infusion, the revision of measurement status, and the control of the computer in measuring cardiac output. The administration of blood and intravenous fluid may be achieved under computer or manual option.

Acid-Base Equilibrium↗
PubMed1992

Mechanism of interferon action: identification of a RNA binding domain within the N-terminal region of the human RNA-dependent P1/eIF-2 alpha protein kinase.

A molecular cDNA clone of the human RNA-dependent P1/eIF-2 alpha protein kinase was expressed in Escherichia coli. Mutant P1 proteins were examined for RNA binding activity by Northwestern blot analysis using the reovirus s1 mRNA, an activator of the kinase; the adenovirus VAI RNA, an inhibitor of kinase activation; or human immunodeficiency virus (HIV) TAR RNA as probe. Analysis of TrpE-P1 deletion mutant fusion proteins revealed that the 11-kDa N-terminal region of the P1 protein bound reovirus s1 mRNA, adenovirus VAI RNA, and HIV TAR RNA. Neither s1 RNA, VAI RNA, nor TAR RNA was bound by truncated P1 proteins which lacked the N-terminal 98 amino acids. Computer analysis revealed that the human protein P1 sequence corresponding to amino acid residues within the N-terminal RNA binding domain displays high homology (greater than 54% identity; 61 to 94% similarity) with two animal virus proteins which possess RNA binding activity (vaccinia virus E3L; rotavirus VP2) and two proteins of unknown function (murine TIK; rotavirus NS34), but which are likely RNA binding proteins.

Amino Acid Sequence↗
PubMedDate not supplied

[Computer analysis of the EEG as an aid in terminating diet therapy in phenylketonuria].

In 6 patients with PKU, being on a low phenylalanine diet, the effect of reintroduction of phenylalanine on the E.E.G. was studied. The children, therefore, received daily loads of 100 or 150 mg phenylalanine/Kg bodyweight, equally divided over the meals. Computerized spectral analysis of the E.E.G's was performed during and after the loading tests. This made quantification possible of the following E.E.G. changes: 1) the increase of activities in the theta frequency band (4-8 Hz); 2) the frequency change of the alpha rhythm; 3) the change of the degree of synchrony between identical frequencies occurring in different derivations. A linear relation was found between these quantified E.E.G. parameters and the phenylalanine blood-level. After stopping the loading test E.E.G. abnormalities reversed suggesting that they could be considered as a measure for the degree of intoxication caused by the phenylalanine and/or its metabolites. It is suggested that the E.E.G. data may be useful parameters for alleviation or termination of the diet.

Alpha Rhythm↗
PubMed2006

Origin of the pKa perturbation of N-terminal cysteine in alpha- and 3(10)-helices: a computational DFT study.

It is well documented that helices in proteins can decrease the pKa of residues located at the N-terminus, but the real nature of this perturbation remains unclear. In the present work, the origin of the effect of 3(10)- and alpha-polyalanine helices on the pKa of an N-terminal cysteine residue is examined in gas phase as well as in aqueous solution by means of density functional theory. In a systematic study of the helix dipole, the proton affinity (PA), and the pKa of the N-terminal cysteine, in relation to both the helix length and the strength of the hydrogen bonds between the helix backbone amides and the Sgamma of the N-terminal cysteine, a direct relation between the terminal hydrogen bonds and the pKa perturbation is revealed.

Cysteine↗
PubMed1972

Computer-aided diagnosis: description of an adaptable system, and operational experience with 2,034 cases.

This paper describes a system of computer-aided diagnosis using an English Electric KDF9 computer linked to a terminal in a busy clinical department. Data from a series of patients were recorded, coded, and entered into the computer, which then performed a Bayesian analysis and displayed diagnostic probabilities in an adaptable format. Experience in this setting suggests that computer diagnosis may be a valuable aid to the clinician.

Abdomen↗
PubMed2002

Identification of the N-terminal functional domains of Cdk5 by molecular truncation and computer modeling.

Cyclin dependent kinase (Cdk) 5, an atypical member of the Cdk family, plays a fundamental role in the development of the nervous system, and may also be involved in the pathogenesis of certain neurodegenerative diseases. Further, Cdk5 is activated by the specific regulatory proteins p39, p35, or p25 rather than cyclins, and in contrast to other members of the Cdk family is not involved in the progression of the cell cycle. A three-dimensional computer model of Cdk5-p25-ATP has been generated previously [Chou et al., Biochem Biophys Res Commun 1999;259:420-428], providing a structural basis for the study of the mechanisms of Cdk5 activation. To assess the predicted ATP and p25 binding domains at the N-terminal of Cdk5, two mutants of Cdk5 were prepared in which amino acids 9-15 (Delta9-15) or 9-47 (Delta9-47) were deleted. The results of these studies clearly demonstrate that an N-terminal loop and the PSSALRE helix are indispensable for Cdk5-p25 interactions, and amino acids 9-15 are necessary for ATP binding but are not involved in Cdk5-p25 interactions. Predicted models of Delta9-15 Cdk5 and Delta9-47 Cdk5 were generated, and were used to interpret the experimental data. The experimental and molecular modeling results confirm and extend specific aspects of the original predicted computer model, and may provide useful information for the design of highly selective inhibitors of Cdk5, which could be used in the treatment of certain neurodegenerative conditions.

Adenosine Triphosphate↗
PubMed1981

5'-terminal nucleotide noncoding sequences of retroviruses: relatedness of two old world primate type C viruses and avian spleen necrosis virus.

Computer-assisted comparison of the 5'-terminal regions of mammalian type C viruses serves as a useful model of evolutionary divergence of noncoding nucleic acid sequences. It has led to the concept that regions of conserved nucleic acid sequences, the slowly divergent sequences, contain signals of translational, transcriptional, or integrative significance. Interspersed among the conserved regions are rapidly divergent sequences in which base changes, insertions, and deletions are especially prevalent. In the present study, CPC-1, a type C virus isolated from Colobus polykomos, was shown to be related to another Old World type C monkey virus, endogenous stump-tailed monkey virus, MAC-1, by analysis of their 5'-terminal nucleotide sequences. The 5'-terminal regions of CPC-1 and MAC-1 showed a 76% nucleotide correspondence and were of similar lengths, 132 and 127 nucleotides, respectively. Previous strong-stop analyses of other type C viruses have defined two subgroups: (i) Rauscher murine leukemia virus and gibbon ape leukemia virus and (ii) baboon endogenous virus and endogenous cat virus RD114. Based on the present sequence analysis of their 5'-terminal sequences, CPC-1 and MAC-1 formed a third subgroup. Computer-assisted comparison of the 5'-terminal sequences of CPC-1 and MAC-1 to the previously reported sequence of avian spleen necrosis virus (SNV) (Shimotohno et al., Nature [London] 285:550-554, 1980) showed SNV to be a member of that subgroup of mammalian type C viruses. Consistent with the inclusion of SNV in this subgroup of mammalian type C viruses, SNV was distantly related to other mammalian type C viruses. Interestingly, the SNV 5'-terminal sequences showed no significant evolutionary relationship by these criteria to the avian leukemia and sarcoma viruses. CPC-1, MAC-1, and SNV contained conserved regulatory signals in similar positions in their 5'-terminal RNA sequences analogous to those observed in other mammalian type C retroviruses. These sequences included the canonical AAUAAA sequence, a palindrome, a putative ribosome binding site, and an integration site. Some of these highly conserved subsequences were common to 3'- and 5'-terminal noncoding sequences of nonviral eucaryotic mRNA's (Efstratiadis et al., Cell 21:653-668, 1980). Thus, analysis and comparison of 5'-terminal nucleotide sequences have been useful in defining common functional signals and in extending the matrix of relationships among retroviruses.

Base Sequence↗
PubMed1986

Interaction between the soma and the axon terminal of retinal horizontal cells in Cyprinus carpio.

Intracellular recordings were made from the monophasic horizontal cells of the carp retina which are known to respond with a sustained hyperpolarization to all visible monochromatic light. The receptive field of each subcellular structure, the soma and the axon terminal, was determined using a long narrow slit of light. Somata and axon terminals showed receptive fields that encompassed almost the entire retina. This observation suggests that each aggregate of the subcellular parts forms a synctial structure. However, with increasing distance from the slit, the response peak decayed more steeply in somata than in axon terminals. The spatial decline of the peak consisted of two exponential functions in somata, while a single exponential function in axon terminals. The length constant of the axon terminal was similar to the larger length constant revealed in the soma. This finding suggests an electrical communication at work between the soma and the axon terminal. A quantitative account was made in light of a discrete resistive network model which consists of a pair of syncytia coupled through connecting axons; one represents the contiguous layer of somata and the other the contiguous layer of axon terminals. Relevant response properties computed from the model analysis were in satisfactory agreement with experimental data. It was concluded that the soma and the axon terminal of the horizontal cell are electrically connected in the cyprinid retina.

Animals↗
PubMed1998

Video display terminals: risk of electromagnetic radiation.

BACKGROUND: Technologic advances have led to increased use of computers at home and in the workplace. It is estimated that more than 100 million workers in the United States and Canada will be using computers daily by the year 2000. Anecdotal reports have suggested a link between video display terminals (VDTs) and disease. This has generated much concern about whether electromagnetic radiation (EMR) emitted by VDTs cause illness among users. METHODS: We reviewed pertinent articles in the literature. RESULTS: Several studies have addressed the role of VDTs in disease causation, specifically whether EMR causes skin or ocular disease or obstetric complications. The data reviewed were inconsistent or methodically flawed. Therefore, a definitive conclusion cannot be drawn to support the hypothesis that EMR produced by VDTs causes disease. CONCLUSIONS: We believe continued research should be done to further define and elucidate the risk of EMR produced by VDTs.

Computer Terminals↗
PubMed1984

A study of the interactions between residues in the C-terminal half of calmodulin by one and two-dimensional NMR methods and computer modelling.

Assignments of the six sets of aromatic ring protons and four high-field-shifted methyl group protons of the C-terminal fragment of calmodulin, residues 78-148, was achieved by a combination of one and two-dimensional NMR spectroscopic methods. A full spectral analysis of the aromatic region in terms of chemical shifts and scalar coupling constants was achieved and confirmed by spectral simulation. A three-dimensional structural model of the C-terminal fragment was constructed by interactive computer graphics techniques and combined with nuclear Overhauser enhancements to propose sequence assignments for all aromatic and high-field-shifted methyl groups. This computer-generated three-dimensional model was generally supported by the fact that it qualitatively accounted for many of the ring-current-shifted proton resonances and the intraresidue and interresidue nuclear Overhauser enhancements.

Animals↗
PubMed1983

Apple II computer software for DNA and protein sequence data.

In our attempt to make the aid of a computer for the molecular biology laboratory available on a low-cost basis, we have improved the programs that we published recently. We have experienced in our laboratory, and have learned from others, that the average lab has an increasing demand to use a time-sharing-independent computer for the bulk of data handling. A microcomputer can give this independence. At the same time, a microcomputer can serve as a terminal for the few computer jobs, such as data communication or extensive search programs, which have to be conducted on a time-sharing basis. In this paper, we describe the programs which can be executed on a Apple II microcomputer using the Apple Language System. This system gives the researcher the opportunity to learn to handle sequence data, and it also includes a word processing system useful in writing letters and manuscripts and storing text.

Amino Acid Sequence↗
PubMed2006

Selective sp3 C-H activation of ketones at the beta position by Ir(I). Origin of regioselectivity and water effect.

The reaction of the cationic (PNP)Ir(I)(cyclooctene) complex (1) (PNP = 2,6-bis-(di-tert-butylphosphinomethyl)pyridine) with 2-butanone or 3-pentanone results in the selective, quantitative activation of a beta C-H bond, yielding O,C-chelated complexes. Calculations show that the selectivity is both kinetically (because of steric reasons in the rate determingin step (RDS)) and thermodynamically controlled, the latter as a result of carbonyl oxygen coordination in the product. The RDS is formation of the eta2-C,H intermediates from the complexed ketone intermediates. Water has a strong influence on the regioselectivity, and in its presence, reaction of 1 with 2-butanone gives also the alpha terminal C-H activation product. Computational studies suggest that water can stabilize the terminal alpha C-H activation product by hydrogen bonding, forming a six-membered ring with the ketone, as experimentally observed in the X-ray structure of the acetonyl hydride aqua complex.

Journal Article↗
PubMed2006

Selective terminal heck arylation of vinyl ethers with aryl chlorides: a combined experimental-computational approach including synthesis of betaxolol.

Reaction conditions have been developed for palladium-catalyzed terminal (beta-) arylation of acyclic vinyl ethers with high regioselectivity using inexpensive aryl chlorides as starting materials and the P(t-Bu)3 releasing preligand [(t-Bu3)PH]BF4 as the key additive. This swift and straightforward protocol exploits non-inert conditions and controlled microwave heating to minimize handling and processing times and uses aqueous DMF or environmentally friendly PEG-200 as the reaction medium. The selectivity for linear beta-product in PEG-200 is slightly higher than in aqueous DMF. DFT calculations support a ligand-driven selectivity rationale, where the electronic and steric influence of bulky P(t-Bu)3 ligand provides improved beta-selectivity in the essential insertion step also with electron-rich aryl chlorides. A tentative computational rationalization of the improved selectivity in non-methylated PEG is discussed. Finally the synthetic methodology was used to provide efficient access to linear p-[2-(cyclopropylmethoxy)ethyl] phenol from p-nitrophenyl chloride, a key intermediate in the synthesis of the beta-adrenergic blocking agent Betaxolol.

Betaxolol↗