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Biomedical subjects

Kenji Yasuoka

Publications and source records attributed to Kenji Yasuoka.

12 recordsLinked to original sources
PubMed2006

Hydrogen-bonded clusters on the vapor/ethanol-aqueous-solution interface.

The structure of the vapor/ethanol-aqueous-solution interface has been carefully investigated focusing on an intermolecular hydrogen bond (HB) and molecular clusters bound by HBs. This paper is a continuation of our previous molecular dynamics (MD) study (Langmuir 2005, 21, 10885), and all analysis was performed based on five independent adsorption-equilibrated configurations of a slab of ethanol solution at 298.15 K, where the ethanol mole fraction of the solution, chi(e), is 0.0052, 0.012, 0.024, 0.057, and 0.12, respectively. The geometrical definition of HB enabled the detection of the HB between ethanol-ethanol, ethanol-water, and water-water molecules. The variations of the density of HB and the coordination number of HB across the vapor/solution interface were analyzed. Analysis on the density of HB reveals that a monolayer of adsorbed ethanol can be classified into two parts where ethanol molecules prefer to form HBs with each other and ethanol molecules prefer to form HBs with water molecules. Despite chi(e), the coordination number of ethanol-ethanol HB monotonically increases toward the vapor region, while those of ethanol-water and water-water HBs monotonically decrease. In addition, the variation of the mean size of both ethanol one-component clusters and ethanol/water binary clusters across the interface were analyzed. The mean size of an ethanol one-component cluster and that of an ethanol/water binary cluster are expressed as a maximum at the interface. These behaviors are linked with the size distributions of both one-component and binary clusters. A relatively large system in this calculation also enables detailed discussion about the molar dependency of the bulk structural properties of an ethanol solution.

Journal Article↗
PubMed2006

Free-energy calculation of structure-H hydrates.

A molecular-dynamics (MD) simulation of structure-H hydrates was performed under constant pressure and temperature with 6120 TIP4P water molecules, 900 OPLS-UA methane molecules, and 180 large molecular guest substance (LMGS) molecules. The LMGS molecules were represented in the form of a one-site Lennard-Jones (LJ) model using the LJ parameters sigma and epsilon. In order to clarify the thermodynamic stability of structure-H hydrates, we calculated the free-energy difference, changing on the sigma and epsilon only of the LMGS molecules. In this simulation, stable crystals of structure-H hydrates and a minimum value of DeltaG were obtained at sigma approximately 6.2 A and large values of epsilon. All simulations were performed using the special-purpose computer hardware MDGRAPE-2.

Journal Article↗
PubMed2005

Large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction and nanobubble formation.

We performed large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction manifested by the formation of nanobubble between nanometer-sized hydrophobic clusters at constrained equilibrium. Particular attention is placed on the tendency of formation and stability of nanobubbles in between model nanoassemblies which are composed of hydrophobic clusters (or patches) embedded in a hydrophilic substrate. On the basis of physical behavior of nanobubble formation, we observed a change from short-range molecular hydrophobic interaction to midrange nanoscopic interaction when the length scale of hydrophobe approaches to about 1 nm. We investigated the behavior of nanobubble formation with several different patterns of nonpolar-site distribution on the nanoassemblies but always keeping a constant ratio of nonpolar to polar monomer sites. Dynamical properties of confined water molecules in between nanoassemblies are also calculated.

Chemistry, Physical↗
PubMed2005

Two-dimensional supercritical behavior of an ethanol monolayer: a molecular dynamics study.

The two-dimensional (2D) supercritical behavior of an ethanol monolayer formed at the vapor/liquid interface of an ethanol solution has been investigated by a molecular dynamics (MD) calculations with a combination of the OPLS-UA and SPC/E potential models. A 100 A thick slab of ethanol solution was placed at the volume center of the rectangular unit cell by 10 A thick nonabsorbate water surfaces. With such an initial configuration, five independent 15 ns NVT constant MD calculations were carried out under 298.15 K, in which the initial ethanol mole fraction of the bulk solution layer was set to 0.010, 0.022, 0.045, 0.10, and 0.20, respectively. The 2D radial distribution function (rdf) of an adsorbed ethanol molecule showed that the ethanol monolayer could be regarded as a 2D fluid where the adsorbed ethanol molecule had an effective 2D diameter of 4.65 A. On the basis of the 2D rdf result, 2D cluster analysis was carried out from the perspective of the percolation theory. It is confirmed that the critical area occupation probability density, the critical exponents, and the fractal dimension of both nonpercolating and percolating clusters satisfied their nature of universality. Therefore, we concluded that an ethanol monolayer formed at the vapor/liquid interface of ethanol solution behaves as a 2D supercritical fluid at 298.15 K.

Journal Article↗
PubMed2005

Simulation of transitions between "pasta" phases in dense matter.

Calculations of equilibrium properties of dense matter predict that at subnuclear densities nuclei can be rodlike or slablike. To investigate whether transitions between phases with nonspherical nuclei can occur during the collapse of a star, we perform quantum molecular dynamic simulations of the compression of dense matter. We have succeeded in simulating the transitions between rodlike and slablike nuclei and between slablike nuclei and cylindrical bubbles. Our results strongly suggest that nonspherical nuclei can be formed in the inner cores of collapsing stars.

Journal Article↗
PubMed2004

Usefulness of tissue doppler imaging for assessing aortic wall stiffness in children with the Marfan syndrome.

The purpose of this study was to assess wall motion velocities of the abdominal aorta using tissue Doppler imaging (TDI) in 12 patients with Marfan syndrome and 30 age-matched normal controls. The patients with Marfan syndrome displayed an increased aortic stiffness index in the abdominal aorta, and significant relationships were observed between wall motion velocities of the abdominal aorta and the aortic stiffness index. Thus, TDI analyzes aortic expansion and contraction velocities and allows the identification of abdominal aortic stiffness in patients with Marfan syndrome.

Adolescent↗
PubMed2003

Tyr-317 phosphorylation increases Shc structural rigidity and reduces coupling of domain motions remote from the phosphorylation site as revealed by molecular dynamics simulations.

Activated receptor tyrosine kinases bind the Shc adaptor protein through its N-terminal phosphotyrosine-binding (PTB) and C-terminal Src homology 2 (SH2) domains. After binding, Shc is phosphorylated within the central collagen-homology (CH) linker region on Tyr-317, a residue remote to both the PTB and SH2 domains. Shc phosphorylation plays a pivotal role in the initiation of mitogenic signaling through the Ras/Raf/MEK/ERK pathway, but it is unclear if Tyr-317 phosphorylation affects Shc-receptor interactions through the PTB and SH2 domains. To investigate the structural impact of Shc phosphorylation, molecular dynamics simulations were carried out using special-purpose Molecular Dynamics Machine-Grape computers. After a 1-nanosecond equilibration, atomic motions in the structures of unphosphorylated Shc and Shc phosphorylated on Tyr-317 were calculated during a 2-nanosecond period. The results reveal larger phosphotyrosine-binding domain fluctuations and more structural flexibility of unphosphorylated Shc compared with phosphorylated Shc. Collective motions between the PTB-SH2, PTB-CH, and CH-SH2 domains were highly correlated only in unphosphorylated Shc. Dramatic changes in domain coupling and structural rigidity, induced by Tyr-317 phosphorylation, may alter Shc function, bringing about marked differences in the association of unphosphorylated and phosphorylated Shc with its numerous partners, including activated membrane receptors.

Adaptor Proteins, Signal Transducing↗
PubMed2003

The efficacy of using pulmonary vein wedge pressure for the estimation of pulmonary artery pressure in children with congenital heart disease.

The objectives of this study were to assess the accuracy of pulmonary vein wedge pressure (PVWP) in estimating pulmonary artery pressure (PAP) in various types of congenital heart disease, including single-ventricle physiology. The systolic, diastolic, and mean values of both PAPs and PVWPs were measured in 30 patients (a total of 46 points). Pulmonary artery pressure ranged from 13 to 74 (34 +/- 15) mm Hg in systole, 5 to 25 (13 +/- 6) mm Hg in diastole, and 6 to 48 (18 +/- 10) mm Hg in mean. As a whole, good correlations between PAPs and PVWPs were observed (systole, r = 0.70; diastole, r = 0.85; mean, r = 0.82; P < 0.0001). However, with an increase in PAP, the discrepancy between PAPs and PVWPs increased. When the mean PVWP was more than 18 mm Hg, the mean PVWP in 14 of 24 (58%) underestimated the mean PAP by up to 22 mm Hg (mean difference, -1.7 +/- 5.8 mm Hg). On the other hand, all of the patients with mean PVWPs less than 18 mm Hg (n = 22) had mean PAPs less than 18 mm Hg (r = 0.86; PAP = 1.11 x PVWP - 1.41; P < 0.0001), and the mean difference was -0.2 +/- 1.8 mm Hg. The mean PVWP can accurately estimate the mean PAP in children with congenital heart disease who have a mean PVWP less than 18 mm Hg.

Cardiac Catheterization↗
PubMed2002

Left anterior descending coronary artery flow and its relation to age in children.

Recent advances in Doppler and color echocardiographic techniques enable coronary flow dynamics to be estimated even in children. To assess quantitatively left anterior descending coronary artery (LAD) volumetric flow and to determine its relation to age and left ventricular (LV) mass, healthy children participated in a study that used high-frequency transthoracic echocardiography. We also studied whether Doppler echocardiography can reliably measure LAD flow in a clinical setting. In 57 healthy children, 2-dimensional echocardiography was used to measure the diameter and cross-sectional area of the LAD and LV mass. LAD peak flow velocity, flow velocity integral, and flow volume were measured by Doppler echocardiography. We then calculated the ratio of LAD cross-sectional area to LV mass and the ratio of LAD flow volume to LV mass. In 12 patients with Kawasaki disease, LAD flow velocity and flow velocity integral were measured by Doppler echocardiography at the time of Doppler guide wire examination. There were significant correlations between echocardiographic and Doppler guide wire methods for flow velocity and flow velocity integral (r = 0.77 and 0.83, P <.01, respectively). The LAD flow velocity decreased significantly with age (r = -0.43, P <.01). The LAD flow volume per minute increased significantly with age (r = 0.55, P <.01). However, LAD flow volume/LV mass ratio in younger infants was high and decreased significantly with age (r = -0.66, P <.01). This study shows that LAD flow patterns can be reliably assessed by transthoracic Doppler echocardiography in the majority of pediatric subjects. In the current study, the LAD flow velocity and the ratio of LAD flow volume to LV mass in infants was high and decreased with age, suggesting high myocardial perfusion. High LAD peak velocity in infants may be related with high resting coronary flow. Age-related changes in the LAD flow characteristics must be taken into consideration in the study of the coronary circulation in children.

Adolescent↗
PubMed2002

Blood flow in the left anterior descending coronary artery in children with ventricular septal defect.

High-frequency echocardiography offers a noninvasive approach for imaging left anterior descending coronary artery (LAD) blood flow from a transthoracic window. The purpose of this study was to assess the effects of left ventricular (LV) volume overload on LAD flow in pediatric patients with ventricular septal defect (VSD). The study subjects consisted of 38 children with VSD and 15 healthy children. LV mass, LAD diameter, and LAD flow were measured by using transthoracic echocardiography, then LAD diameter and LV mass were indexed for body surface area. Pulmonary to systemic flow ratios (Qp/Qs) were obtained by cardiac catheterization. The Qp/Qs ratios ranged from 1.2 to 3.1 (mean 2.1 +/- 0.5). The mean LAD flow velocities, flow velocity integrals, and flow volumes were significantly higher in the patients than in the control subjects. LAD flow velocity and flow volume showed significant positive correlations with Qp/Qs, LV mass, and LV end-diastolic volume. Stepwise regression analysis revealed that Qp/Qs was the most important determinant of both LAD flow velocity (r(2) = 0.45, P < .0001) and LAD flow volume (r(2) = 0.44, P < .0001). The ratios of LAD flow volume to LV mass did not differ between the 2 groups. In 8 patients who underwent surgical treatment, LAD flow velocity, flow velocity integral, and flow volume decreased significantly after surgery. The current results suggest that patients with VSD have a higher resting coronary blood flow, and that LAD flow pattern is dependent on LV volume overload and changes after surgery.

Blood Flow Velocity↗
PubMed2002

Coronary flow reserve assessment by Doppler echocardiography in children with and without congenital heart defect: comparison with invasive technique.

To evaluate whether transthoracic Doppler echocardiography can reliably measure coronary flow velocity (CFV) and CFV reserve (CFVR) in the left anterior descending coronary artery (LAD) in children, we examined 12 patients who had a history of Kawasaki disease without stenosis or aneurysm formation of coronary artery and 9 patients who had congenital heart disease (ventricular septal defect in 6, patent ductus arteriosus in 2, tricuspid atresia in 1). The pulmonary-to-systemic flow ratio ranged from 1.7 to 2.8. CFV in the proximal LAD was measured by transthoracic Doppler echocardiography at the time of Doppler guidewire examination. CFV in the proximal LAD was measured at baseline and hyperemic conditions by both transthoracic Doppler echocardiography and Doppler guidewire techniques. CFVR was defined as "the ratio of peak hyperemic to basal CFV in the proximal LAD." Clear envelopes of basal and hyperemic CFV in the proximal LAD were obtained in 19 of 21 patients by transthoracic Doppler echocardiography. There was a significant correlation between transthoracic Doppler echocardiography and Doppler guidewire methods for the measurements of CFV (r = 0.84, P <.0001). The mean difference between the 2 methods was -0.5 +/- 5.9 cm/s. CFVR from transthoracic Doppler echocardiography correlated well with that from Doppler guidewire examinations (r = 0.83, P <.0001). The mean difference between the 2 methods was 0.06 +/- 0.24. Noninvasive measurement of CFV and CFVR in the proximal LAD using transthoracic Doppler echocardiography accurately reflects invasive measurement of CFV and CFVR by Doppler guidewire method in pediatric patients with various heart diseases.

Adenosine Triphosphatases↗