Biomedical subjects

Koji Yasuda

Publications and source records attributed to Koji Yasuda.

5 recordsLinked to original sources

PubMed2006

The extension of the fragment molecular orbital method with the many-particle Green's function.

By using the many-particle Green's function (GF) the extension of the fragment molecular orbital (FMO) method by Kitaura et al. [Chem. Phys. Lett. 313, 701 (1999)] is proposed. It is shown that the partial summation of the cluster expansion of GF reproduces the same extrapolation formula as that of FMO. Therefore we can determine the excitation energy, the transition moment, and the linear response of a molecule from GF approximated with the FMO procedure. It is also shown that no wave function exists which is consistent to the FMO results. The perturbation expansion in which the self-consistent charge approximation defines the unperturbed state is reported. By using it the three-body effects missing in the pair approximation of FMO are analyzed and the corrections to the energy and the reduced density matrices are proposed. In contrast to the previous works these new corrections are not expressed as the addition or the subtraction of the energies of fragments. They are size extensive and require only the quantities available by the FMO calculation. The accuracy of these corrections is validated with the extended Hubbard model and the several test molecules.

Journal Article↗

PubMed2006

Left-side catamenial pneumothorax with endometrial tissue on the visceral pleura.

We present here a rare case of left-side catamenial pneumothorax, in which endometrial tissue pleura was found on the visceral pleura histologically. A chest roentogenogram confirmed the left pneumothorax, but did not reveal bullae or any associated anomalies, in a 41-year-old woman with three documented episodes of left-side pneumothorax occurring every menstruation. Video-assisted thoracoscopic surgery revealed not only tiny holes in the diaphragm, but also a scattered small brown spots on the visceral pleura. Histological examination of the lung sections revealed the existence of endometrial tissue on the visceral pleura with disrupted pleural elastic fibers. Our case suggests that cyclic erosion of the visceral pleura by the implanted endometrial tissue caused air leakage from the lung, in addition to the most accepted concept that air is aspirated into the thoracic cavity via the abdomen through the acquired fenestration of the diaphragm.

Adult↗

PubMed2006

Supplemental dietary inulin affects the bioavailability of iron in corn and soybean meal to young pigs.

Iron deficiency represents one of the most common global nutritional disorders in humans. Our objective was to determine whether and how supplemental inulin improved utilization of iron intrinsically present in a corn and soybean meal diet by young pigs for hemoglobin repletion. In Expt. 1, 3 groups (n = 8/group) of pigs were fed a corn and soybean meal-based diet (BD, without inorganic iron addition) or BD + 2 or 4% inulin (Synergy 1: a mixture of oligofructose and long-chain inulin HP, Orafti) for 5 wk. Final blood hemoglobin concentrations and the overall hemoglobin repletion efficiency of pigs were positively (r = 0.55 and 0.69, P < 0.01) correlated with dietary inulin concentrations. Compared with pigs fed the BD, those fed 4% inulin demonstrated a 28% improvement (P < 0.01) in hemoglobin repletion efficiency and 15% (P < 0.01) improvement in the final blood hemoglobin concentration. In Expt. 2, 12 weanling pigs (n = 6/group) were fed the BD or the BD + 4% inulin for 6 wk. Pigs fed 4% inulin had higher (P < 0.05) soluble Fe concentrations in the digesta of the proximal, mid, and distal colon, and lower (P < 0.05) sulfide concentrations in the digesta of the distal colon. Supplemental inulin had virtually no effect on pH or phytase activity of digesta from any of the tested segments. In conclusion, supplementing 4% inulin improved utilization of intrinsic iron in the corn and soybean meal diet by young pigs, and this benefit was associated with soluble Fe and sulfide concentrations but not pH or phytase activity in the digesta.

Animal Feed↗

PubMed2004

Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method.

We propose a minimum principle to derive a QM/MM (quantum-mechanical/molecular-mechanical) method from the first principle. We approximate the Hamiltonian of a spectator substituent as the structure-dependent effective Hamiltonian in a least-squares sense. This effective Hamiltonian is expanded with the orthogonal operator set called the normal-ordered product. We determine the structure-dependent energy that corresponds to the classical MM energy and the extra one-electron potential that takes account of the interface effects. This QM/MM method is free from the double-counting problem and the artificial truncation of the localized molecular orbitals. As a numerical example we determine the one-electron effective Hamiltonian of the methyl group. This effective Hamiltonian is applied to the ethane and CH(3)CH(2)X molecules (X=CH(3), NH(2), OH, F, COOH, NH(3) (+), OH(2) (+), and COO(-)). It reproduced the relative energies, potential energy curves, and the Mulliken populations of the all-electron calculations fairly well.

Journal Article↗

PubMed2002

Local approximation of the correlation energy functional in the density matrix functional theory.

A local approximation formula of the correlation energy functional E(c) in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schrödinger equation the principal dependence of E(c) on the natural occupation numbers n(i) is identified. Using the effective mass theory, E(c) is expressed as a functional of the local density and the local variable, J = SUM (i)[square root of (n(i)(1-n(i))] /phi(i)/(2), where phi(i) are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% of the correlation energies of atoms and molecules.

Journal Article↗