Distinct Roles of the Principal Exchange-Correlation Energy and the Secondary Correlation Energy Functionals in the MGC-SDFT-UHFD Decoupling

The Kohn-Sham formalism for the density functional theory (DFT) proposed a half-century ago has been the extensive motive force for the material science community, despite it is incomplete because of its problematic notion of eternally-unknown correlation energy functional including a separated part of kinetic energy. Here, we widely explain an alternative method recently discovered by us, i.e. the multiple grand canonical spin DFT (MGC-SDFT) in the unrestricted Hartree-Fock-Dirac (MGC-SDFT-UHFD) approximation. It is proved that the correlation energy functional consists of well-defined principal and secondary parts: the former yields the principal internal energy functional responsible for a set of the one-body quasi-particle spectra defined by the respective ground and excited states with each natural LCAO-MO as well as a set of the expected values of Heisenberg spin Hamiltonian, and the latter does a well-defined spin-dependent perturbation energy responsible for some many-body effects. An application will be made to explain why the water-splitting S1-state Mn4CaO5-clusters in photosystem II can exhibit two different EPR signals, called “g4.8” and “g12-multiline”. Moreover, the secondary correlation energy part will be shown to promote Cooper-pairings of Bloch-electrons near Fermi level in the superconductor, provided that their eigenstates might be exactly determined by the MGC-SDFT-UHFD method

Effects of water management on vivianite crystallization on paddy rice roots

Poster Sessio

Crystal structure of the hemolytic lectin CEL-III isolated from the marine invertebrate Cucumaria echinata : Implications of domain structure for its membrane pore-formation mechanism

CEL-III is a Ca^＋ -dependent and galactose-specific lectin purified from the sea cucumber, Cucumaria echinata, which exhibits hemolytic and hemagglutinating activities. Six molecules of CEL-III are assumed to oligomerize to form an ion-permeable pore in the cell membrane. We have determined the crystal structure of CEL-III by using single isomorphous replacement aided by anomalous scattering in lead at 1.7 Å resolution. CEL-III consists of three distinct domains as follows: the N-terminal two carbohydrate-binding domains (1 and 2), which adopt β-trefoil folds such as the B-chain of ricin and are members of the (QXW)_3 motif family; and domain 3, which is a novel fold composed of two α-helices and one β-sandwich. CEL-III is the first Ca^ -dependent lectin structure with two β-trefoil folds. Despite sharing the structure of the B-chain of ricin, CEL-III binds five Ca^ ions at five of the six subdomains in both domains 1 and 2. Considering the relatively high similarity among the five subdomains, they are putative binding sites for galactose-related carbohydrates, although it remains to be elucidated whether bound Ca^ is directly involved in interaction with carbohydrates. The paucity of hydrophobic interactions in the interfaces between the domains and biochemical data suggest that these domains rearrange upon carbohydrate binding in the erythrocyte membrane. This conformational change may be responsible for oligomerization of CEL-III molecules and hemolysis in the erythrocyte membranes.This research was originally published in Journal of Biological Chemistry. Tatsuya Uchida, Takayuki Yamasaki, Seiichiro Eto, Hajime Sugawara, Genji Kurisu, Atsushi Nakagawa, Masami Kusunoki and Tomomitsu Hatakeyama. Crystal structure of the hemolytic lectin CEL-III isolated from the marine invertebrate Cucumaria echinata : Implications of domain structure for its membrane pore-formation mechanism. Journal of Biological Chemistry. 2004; 279, 37133-37141. © the American Society for Biochemistry and Molecular Biology

Investigation of Nerve Conduction in Patients with Diabetes and/or Hemodialysis

Diabetic peripheral neuropathy (DPN) has been clinically important, and nerve conduction studies (NCS) have been performed with rather complexity and high cost. By advances in technology, simple and useful DPN-Check device was developed obtaining NCS data as sural nerve conduction velocity (SNCV) and sural nerve action potential (SNAP). We enrolled 52 subjects classified into 4 groups according to the presence of hemodialysis (HD) and diabetes mellitus (DM) as follows: HD (+), DM (+) in group 1, HD (+), DM (-) in group 2, HD (-), DM (+) in group 3 and healthy controls in group 4. Average age was similar from 68 to 74 years in 4 groups. Median value of SNCV was 31, 48, 49, 54 m/sec, and median value of SNAP was 3, 9, 6, 22 μV, respectively, in 4 groups. These results might suggest some relationship between impaired states of HD and DM, and would become fundamental data for pathophysiological investigation of peripheral neuropathy of HD and/or DM in the future

Investigation of Nerve Conduction in Patients with Diabetes and/or Hemodialysis

Diabetic peripheral neuropathy (DPN) has been clinically important, and nerve conduction studies (NCS) have been performed with rather complexity and high cost. By advances in technology, simple and useful DPN-Check device was developed obtaining NCS data as sural nerve conduction velocity (SNCV) and sural nerve action potential (SNAP). We enrolled 52 subjects classified into 4 groups according to the presence of hemodialysis (HD) and diabetes mellitus (DM) as follows: HD (+), DM (+) in group 1, HD (+), DM (-) in group 2, HD (-), DM (+) in group 3 and healthy controls in group 4. Average age was similar from 68 to 74 years in 4 groups. Median value of SNCV was 31, 48, 49, 54 m/sec, and median value of SNAP was 3, 9, 6, 22 μV, respectively, in 4 groups. These results might suggest some relationship between impaired states of HD and DM, and would become fundamental data for pathophysiological investigation of peripheral neuropathy of HD and/or DM in the future

Influence of Diabetes and Hemodialysis Against Nerve Conduction Studies

Background: Diabetic peripheral neuropathy (DPN) has been prevalent and discussed, and nerve conduction studies (NCS) has been continued. We have checked NCS using recently introduced useful DPN-Check device. Subjects and Methods: The subjects were 66 patients (pts) classified into 4 groups according to existence of diabetes mellitus (DM) and hemodialysis (HD); Group1: DM (+), HD (+) in 15 pts, group 2: DM (-), HD (+) in 15 pts, group 3: DM (+), HD (-) in 20 pts, group 4: 16 healthy controls. Methods included measurements of sural nerve conduction velocity (SNCV) and sural nerve action potential (SNAP) using HDN-1000. Results: Average age in each group was 64.4 years to 72.6 years. SNCV value of 4 group in average was 37.1 m/sec, 46.3 m/sec, 49.3 m/sec, 53.2 m/sec, respectively, and value of group 1 was significantly lower than those of group 2,3,4 (p<0.01). Similarly, average SNAP was 4.1 μV, 8.7 μV, 8.0 μV, 21.6 μV, respectively, and group 1,2,3 were significantly lower than group 4 (p<0.01). There was significant correlation between SNCV and SNAP in all subjects (p<0.01). Significant correlations were shown between DM duration and SNCV, and DM duration and SNAP (p<0.01). Discussion and Conclusion: SNCV and SNAP were measured successfully and easily by HDN-1000, indicating clinical availability. Obtained data suggested that 1) SNCV is not significantly decreased due to only uremic neuropathy, 2) SNCV is significantly decreased in patients with both HD and DM, 3) SNAP is significantly decreased in patents with DM for years and 4) SNAP would be remarkably decreased when HD is in addition to DM. These results would become the basal data of future NCS for DM and HD

Prevention of hypoglycemia by intermittent-scanning continuous glucose monitoring device combined with structured education in patients with type 1 diabetes mellitus : A randomized, crossover trial

Aims: We conducted a randomized, crossover trial to compare intermittent-scanning continuous glucose monitoring (isCGM) device with structured education (Intervention) to self-monitoring of blood glucose (SMBG) (Control) in the reduction of time below range. Methods: This crossover trial involved 104 adults with type 1 diabetes mellitus (T1DM) using multiple daily injections. Participants were randomly allocated to either sequence Intervention/Control or sequence Control/Intervention. During the Intervention period which lasted 84 days, participants used the first-generation FreeStyle Libre (Abbott Diabetes Care, Alameda, CA, USA) and received structured education on how to prevent hypoglycemia based on the trend arrow and by frequent sensor scanning (≥10 times a day). Confirmatory SMBG was conducted before dosing insulin. The Control period lasted 84 days. The primary endpoint was the decrease in the time below range (TBR; <70 mg/dL). Results: The time below range was significantly reduced in the Intervention arm compared to the Control arm (2.42 ± 1.68 h/day [10.1 %±7.0 %] vs 3.10 ± 2.28 h/day [12.9 %±9.5 %], P = 0.012). The ratio of high-risk participants with low blood glucose index >5 was significantly reduced (8.6 % vs 23.7 %, P < 0.001). Conclusions: The use of isCGM combined with structured education significantly reduced the time below range in patients with T1DM

Crystallization and preliminary crystallographic study of a recombinant predicted acetamidase/formamidase from the thermophile Thermoanaerobacter tengcongensis

A predicated acetamidase/formanidase from the archaeon T. tengcongensis and its SeMet substitute have been crystallized and undergone preliminarily crystallographic studies including MAD data collection