Browsing by Subject "Computational Biology"
Now showing items 1-13 of 13
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CHARMM: The biomolecular simulation program
(2009)CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, ...
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Computational protein design with a generalized born solvent model: Application to asparaginyl-tRNA synthetase
(2011)Computational Protein Design (CPD) is a promising method for high throughput protein and ligand mutagenesis. Recently, we developed a CPD method that used a polar-hydrogen energy function for protein interactions and a ...
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Computational protein design: The proteus software and selected applications
(2013)We describe an automated procedure for protein design, implemented in a flexible software package, called Proteus. System setup and calculation of an energy matrix are done with the XPLOR modeling program and its sophisticated ...
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A computationally fast measure of epistasis for 2 SNPs and a categorical phenotype.
(2010)Complex diseases may be caused by interactions or combined effects between multiple genetic and environmental factors. One of the main limitations of testing for interaction between genetic loci in large whole genome studies ...
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Crystallographic and computational studies on 4-phenyl-N-(β-D- glucopyranosyl)-1H-1,2, 3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with α-D-glucose, N-acetyl-β-D- glucopyranosylamine and N-benzoyl-N′-β-D-glucopyranosyl urea binding
(2008)4-Phenyl-N-(β-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide (glucosyltriazolylacetamide) has been studied in kinetic and crystallographic experiments with glycogen phosphorylase b (GPb), in an effort to utilize its ...
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FOXO3a is broadly neuroprotective in vitro and in vivo against insults implicated in motor neuron diseases
(2009)Aging is a risk factor for the development of adult-onset neurodegenerative diseases. Although some of the molecular pathways regulating longevity and stress resistance in lower organisms are defined (i.e., those activating ...
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Guest editorial introduction to the special issue on citizen centered e-health systems in a global healthcare environment: Selected papers from ITAB 2009
(2011)The January 2011 Special Issue of IEEE Transactions on Information Technology in Biomedicine includes selected papers from Information Technology in Biomedicine (ITAB 2009), held in the month of October in Cyprus. The ...
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Increased number of MicroRNA target sites in genes encoded in CNV regions. Evidence for an evolutionary genomic interaction
(2011)MicroRNAs (miRNAs) and copy number variations (CNVs) are two newly discovered genetic elements that have revolutionized the field of molecular biology and genetics. By performing in silico whole genome analysis, we demonstrate ...
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Learning optimisation by high firing irregularity
(2012)In a network of leaky integrate-and-fire (LIF) neurons, we investigate the functional role of irregular spiking at high rates. Irregular spiking is produced by either employing the partial somatic reset mechanism on every ...
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The pathogenic properties of a novel and conserved gene product, KerV, in proteobacteria
(2009)Identification of novel virulence factors is essential for understanding bacterial pathogenesis and designing antibacterial strategies. In this study, we uncover such a factor, termed KerV, in Proteobacteria. Experiments ...
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Synthesis, structural characterization and in vitro inhibitory studies against human breast cancer of the bis-(2,6-di-tert-butylphenol)tin(iv) dichloride and its complexes
(2012)Four new organotin(iv) complexes of bis-(2,6-di-tert-butylphenol)tin(iv) dichloride [(tert-Bu-)2(HO-Ph)]2SnCl2 (1) with the heterocyclic thioamides 2-mercapto-pyrimidine (PMTH), 2-mercapto-4-methyl- pyrimidine (MPMTH), ...