Disease relevance of Computer Simulation

• Evidence for a multiple random coupling mechanism in the alpha-ketoglutarate dehydrogenase multienzyme complex of Escherichia coli: a computer model analysis [1].
• In silico studies carried out by using a computer model of oxidative phosphorylation and anaerobic glycolysis in skeletal muscle demonstrated that deamination of AMP to IMP during heavy short term exercise and/or hypoxia lessens the acidification of myocytes [2].
• The performance of these types of CPMG refocusing pulses was assessed by computer simulation, and by comparing dispersion profiles measured for (1) uniformly [(13)C,(15)N, (2)H] ((2)H at non-labile hydrogen sites) labeled, and (2) uniformly (15)N/selectively-(13)C' labeled samples of HIV-1 protease bound to a potent inhibitor, DMP323 [3].
• Progression criteria for cancer antigen 15.3 and carcinoembryonic antigen in metastatic breast cancer compared by computer simulation of marker data [4].
• Molecular basis for microbial adhesion to geochemical surfaces: computer simulation of Pseudomonas aeruginosa adhesion to goethite [5].

Psychiatry related information on Computer Simulation

• Decision-making in refractory epilepsy: an analysis based on computer simulation [6].

High impact information on Computer Simulation

• Here we report the solution structures and transport mechanisms of hydrated hydroxide, which we obtained from first-principles computer simulations that explicitly treat quantum and thermal fluctuations of all nuclei [7].
• Most computer simulations of the ocean system in a climate with increasing atmospheric greenhouse-gas concentrations predict a weakening thermohaline circulation in the North Atlantic as the subpolar seas become fresher and warmer, and it is assumed that this signal will be transferred to the deep ocean by the two overflows [8].
• A polyamide nucleic acid (PNA) was designed by detaching the deoxyribose phosphate backbone of DNA in a computer model and replacing it with an achiral polyamide backbone [9].
• We then applied the computer model to low-risk and high-risk men and women with total serum cholesterol levels between 5.2 and 7.8 mmol/L (200 and 300 mg/dL) and estimated that, after reducing serum cholesterol levels 5% to 33%, the average life expectancy would increase by 0.03 to 3.16 years [10].
• Three-dimensional computer models of H-2Dds/peptide complexes, based on the crystallographic structure of the human HLA-B27/peptide complex, showed that the basic residue at position 5 was in position to form a salt bridge with aspartic acid at position 156, a polymorphic residue of the H-2Dd heavy (H) chain [11].

Chemical compound and disease context of Computer Simulation

• Corneal neovascularization was simulated using fractal stochastic computer models for nonequilibrium diffusion (inverted diffusion limited aggregation) and a stochastic ballistic aggregation [12].
• A computerized model of creatinine kinetics was developed to predict the relationship between creatinine clearance [G(t)] and plasma creatinine concentration [C(t)] in patients with postischemic acute renal failure (ARF) [13].
• A computer simulation of the threonine-synthesis pathway in Escherichia coli Tir-8 has been developed based on our previous measurements of the kinetics of the pathway enzymes under near-physiological conditions [14].
• To ascertain the conditions under which this compensatory evolution, rather than reversion, will occur, we did computer simulations, in vitro experiments, and DNA sequencing studies with low-fitness rpsL (streptomycin-resistant) mutants of E. coli with and without mutations that compensate for the fitness costs of these ribosomal protein mutations [15].
• We have studied this system using a computer simulation of the human arterial wall and found significant, mid-medial hypoxia with blood carbon monoxide levels routinely found in smokers [16].

Biological context of Computer Simulation

• Human genetics, animal models and computer simulations for studying hypertension [17].
• A computer model analysis of the active-site coupling mechanism in the pyruvate dehydrogenase multienzyme complex of Escherichia coli [18].
• We tested our methods through computer simulations and on CMT1A pedigrees genotyped at several chromosome 17 markers [19].
• We present computer simulations that demonstrate that the ratio of the AUC of THT+ to that of busulfan over 6 h [(AUC(THT+)/AUC(BU))(0-->6)] is highly correlated (r2 = 0.805) with the determinants of THT+ formation and is virtually independent of the determinants of its elimination (r2 = 0.0201) [20].
• On the mechanism of sodium- and potassium-activated adenosine triphosphatase. Time course of intermediary steps examined by computer simulation of transient kinetics [21].

Anatomical context of Computer Simulation

• Relative activity of structural analogues of amsacrine against human leukemia cell lines containing amsacrine-sensitive or -resistant forms of topoisomerase II: use of computer simulations in new drug development [22].
• The simple model of adipocyte hexose transport. Kinetic features, effect of insulin, and network thermodynamic computer simulations [23].
• Our computer model of the CA3 hippocampal network includes recurrent activation from within the CA3 region as well as input from the entorhinal cortex and the medial septal nucleus [24].
• 13C n.m.r. isotopomer and computer-simulation studies of the non-oxidative pentose phosphate pathway of human erythrocytes [25].
• CONCLUSION: We demonstrate by computer simulations that a three-compartment model can be used to characterize the first two steps of glucose metabolism in skeletal muscle [26].

Associations of Computer Simulation with chemical compounds

• Three-dimensional structures for model peptide channels and for a potassium (K+) channel have been combined with computer simulations to permit rigorous exploration of structure-function relations of channels [27].
• The use of [(13)C]-sodium formate and computer simulations of the spectra identified the 12-line spectrum as arising from the POBN/carbon dioxide anion radical adduct [28].
• Observation of the size distribution of transient cavities in computer simulations of water, n-hexane, and n-dodecane under benchtop conditions shows that the sizes of cavities are more sharply defined in liquid water but the most-probable-size cavities are about the same size in each of these liquids [29].
• The observed quinidine APD restitution curve was fitted with a biexponential equation, and computer simulation using the fitted restitution curve reproduced the aperiodic APD seen in the quinidine toxic cells during periodic stimulation [30].
• However, according to computer simulations of the observed electron paramagnetic resonance spectra, which yield best fits for semiquinone-semiquinone interaction, the possibility that ubi- or flavin semiquinone is the interaction partner appears more likely at this time [31].

Gene context of Computer Simulation

• Pretest prediction of BRCA1 or BRCA2 mutation by risk counselors and the computer model BRCAPRO [32].
• Pretest prediction of BRCA1 or BRCA2 mutation by risk counselors and the computer model BRCAPRO [33].
• A series of computer models based on the RANTES/CCL5 promoter were generated to represent the organization of these functional elements [34].
• According to the computer model, Arg78, Arg130, and Arg257 may be important for SULT1A1 catalytic activity [35].
• Moreover, a computer model of M195 was used to identify several framework amino acids that are likely to interact with the complementarity-determining regions, and these residues were also retained in the humanized antibodies [36].

Analytical, diagnostic and therapeutic context of Computer Simulation

• Strategies for hematopoietic stem cell gene therapy: insights from computer simulation studies [37].
• The recently identified natural peptide ligand, tuberoinfundibular peptide of 39 residues (TIP39) for the parathyroid hormone-2 (PTH2) receptor has been structurally characterized by high resolution NMR, circular dichroism, and computer simulations [38].
• Neutron diffraction and computer simulation studies of D-xylose [39].
• Although the mechanism for this rise in gallamine plasma concentrations during and after CPB is not known, computer simulations suggest that it is due to a contraction in blood volume or decreased tissue perfusion during the period of extracorporeal circulation [40].
• Careful analysis of these titrations including computer simulation revealed that cytochrome c was able to bind to cytochrome aa3 only after cytochrome aL2+ had become oxidized [41].

References