関: salt bonds

WordNet

a certificate of debt (usually interest-bearing or discounted) that is issued by a government or corporation in order to raise money; the issuer is required to pay a fixed sum annually until maturity and then a fixed sum to repay the principal (同)bond certificate
a superior quality of strong durable white writing paper; originally made for printing documents (同)bond_paper
issue bonds on
bring together in a common cause or emotion; "The death of their child had drawn them together" (同)bring together, draw together
a close personal relationship that forms between people (as between husband and wife or parent and child)
fastening firmly together (同)soldering
(dentistry) a technique for repairing a tooth; resinous material is applied to the surface of the tooth where it adheres to the tooths enamel
concerned with or producing or caused by static electricity; "an electrostatic generator produces high-voltage static electricity" (同)static
the branch of physics that deals with static electricity

PrepTutorEJDIC

〈C〉『縛る物』 / 《通例複数形で》『束縛』,拘束,かせ / 《しばしば複数形で》(血縁,義理などの)『きずな』,縁 / 〈C〉契約 / 〈C〉『証書』,証文;『債券』,公債 / 〈U〉(石・れんがなどの)つなぎ方,組積み / 〈U〉保税倉庫入り / 〈U〉接着,接合;接着剤,接合剤 / 〈品物〉'を'担保とする / …‘の'保証人となる / (債券などを発行して)…‘の'支払いを保証する / …'を'つなぐ,結ぶ(bind together) / つながる
静電気の
静電学

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1. 食物アレルゲンの分子機能 molecular features of food allergens
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4. 小児における吸入器の使用 the use of inhaler devices in children
5. 心房細動における心エコー検査の役割 role of echocardiography in atrial fibrillation

English Journal

Cooperativity and cluster growth patterns in acetonitrile: A DFT study.

Remya K1, Suresh CH.Author information 1Inorganic and Theoretical Chemistry Section, CSTD, CSIR-National Institute for interdisciplinary Science and Technology, Trivandrum, 695 019, India.AbstractCooperativity in intermolecular interactions and cluster growth patterns of acetonitrile has been studied using M06L density functional theory. Cyclic, ladder-type, stacked, cross-stacked, and mixed patterns are studied. Total interaction energy (Eint ) and interaction energy per monomer (Em ) show maximum stability and cooperativity in stacked clusters followed by cross-stacked ones. As cluster size increased, magnitude of Em showed significant increase. Compared to Em of dimer (-2.97 kcal/mol), the increase is 2.6-fold for 27mer. Higher stabilization in larger clusters is attributed to strong cooperativity in intermolecular CH···N and dipolar interactions. Enhanced cooperativity in stacked structures is supported by atoms-in-molecule electron density (ρ) data. Sum of ρ at intermolecular bond critical points is the highest for stacked clusters. Further, area of negative-valued molecular electrostatic potential is linearly related with Eint and showed the lowest value in stacked followed by cross-stacked clusters, indicating maximum utilization of lone pair density and maximum cooperativity in such growth patterns. A red shift in the average CN stretching frequencies with increase in the number of monomers and its direct correlation with Eint in stacked clusters also supported their stability. Further, two known crystal patterns of acetonitrile (α and β) with 16 monomers are optimized and compared with the most stable hexadecamer pattern and are found to show lower values for Eint and Em compared to the latter. Based on this result, we predict the existence of a third crystal pattern for acetonitrile which will be more ordered and more stable than α and β forms. © 2014 Wiley Periodicals, Inc.
Journal of computational chemistry.J Comput Chem.2014 May 5;35(12):910-22. doi: 10.1002/jcc.23575. Epub 2014 Mar 10.
Cooperativity in intermolecular interactions and cluster growth patterns of acetonitrile has been studied using M06L density functional theory. Cyclic, ladder-type, stacked, cross-stacked, and mixed patterns are studied. Total interaction energy (Eint ) and interaction energy per monomer (Em ) show
PMID 24610747

Controlled oxidation of aliphatic CH bonds in metallo-monooxygenases: Mechanistic insights derived from studies on deuterated and fluorinated hydrocarbons.

Chen YS1, Luo WI2, Yang CL3, Tu YJ2, Chang CW2, Chiang CH4, Chang CY5, Chan SI2, Yu SS6.Author information 1Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan; Institute of Fisheries Science, National Taiwan University, Taipei 106, Taiwan; Institute of Cellular and Organismic Biology, Academia Sinica, Taipei 115, Taiwan.2Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan.3Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan; Graduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology, Taipei 106, Taiwan.4Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan; Department of Chemistry, National Cheng Kung University, Tainan 701, Taiwan.5Institute of Fisheries Science, National Taiwan University, Taipei 106, Taiwan; Institute of Cellular and Organismic Biology, Academia Sinica, Taipei 115, Taiwan.6Institute of Chemistry, Academia Sinica, Taipei 115, Taiwan; Department of Chemistry, National Cheng Kung University, Tainan 701, Taiwan. Electronic address: sfyu@gate.sinica.edu.tw.AbstractThe control over the regio- and/or stereo-selective aliphatic CH oxidation by metalloenzymes is of great interest to scientists. Typically, these enzymes invoke host-guest chemistry to sequester the substrates within the protein pockets, exploiting sizes, shapes and specific interactions such as hydrogen-bonding, electrostatic forces and/or van der Waals interactions to control the substrate specificity, regio-specificity and stereo-selectivity. Over the years, we have developed a series of deuterated and fluorinated variants of these hydrocarbon substrates as probes to gain insights into the controlled CH oxidations of hydrocarbons facilitated by these enzymes. In this review, we illustrate the application of these designed probes in the study of three monooxygenases: (i) the particulate methane monooxygenase (pMMO) from Methylococcus capsulatus (Bath), which oxidizes straight-chain C1-C5 alkanes and alkenes to form their corresponding 2-alcohols and epoxides, respectively; (ii) the recombinant alkane hydroxylase (AlkB) from Pseudomonas putida GPo1, which oxidizes the primary CH bonds of C5-C12 linear alkanes; and (iii) the recombinant cytochrome P450 from Bacillus megaterium, which oxidizes C12-C20 fatty acids at the ω-1, ω-2 or ω-3 CH positions.
Journal of inorganic biochemistry.J Inorg Biochem.2014 May;134:118-33. doi: 10.1016/j.jinorgbio.2014.02.005. Epub 2014 Feb 21.
The control over the regio- and/or stereo-selective aliphatic CH oxidation by metalloenzymes is of great interest to scientists. Typically, these enzymes invoke host-guest chemistry to sequester the substrates within the protein pockets, exploiting sizes, shapes and specific interactions such as hyd
PMID 24629413

Structural insights into the MDP binding and CARD-CARD interaction in zebrafish (Danio rerio) NOD2: a molecular dynamics approach.

Maharana J1, Patra MC, De BC, Sahoo BR, Behera BK, De S, Pradhan SK.Author information 1Biotechnology Laboratory, Central Inland Fisheries Research Institute, Kolkata, 700120, West Bengal, India.AbstractNucleotide binding and oligomerization domain (NOD2) is a key component of innate immunity that is highly specific for muramyl dipeptide (MDP)-a peptidoglycan component of bacterial cell wall. MDP recognition by NOD2-leucine rich repeat (LRR) domain activates NF-κB signaling through a protein-protein interaction between caspase activating and recruitment domains (CARDs) of NOD2 and downstream receptor interacting and activating protein kinase 2 (RIP2). Due to the lack of crystal/NMR structures, MDP recognition and CARD-CARD interaction are poorly understood. Herein, we have predicted the probable MDP and CARD-CARD binding surfaces in zebrafish NOD2 (zNOD2) using various in silico methodologies. The results show that the conserved residues Phe819, Phe871, Trp875, Trp929, Trp899, and Arg845 located at the concave face of zNOD2-LRR confer MDP recognition by hydrophobic and hydrogen bond (H-bond) interactions. Molecular dynamics simulations reveal a stable association between the electropositive surface on zNOD2-CARDa and the electronegative surface on zRIP2-CARD reinforced mostly by H-bonds and electrostatic interactions. Importantly, a 3.5 Å salt bridge is observed between Arg60 of zNOD2-CARDa and Asp494 of zRIP2-CARD. Arg11 and Lys53 of zNOD2-CARDa and Ser498 and Glu508 of zRIP2-CARD are critical residues for CARD-CARD interaction and NOD2 signaling. The 2.7 Å H-bond between Lys104 of the linker and Glu508 of zRIP2-CARD suggests a possible role of the linker for shaping CARD-CARD interaction. These findings are consistent with existing mutagenesis data. We provide first insight into MDP recognition and CARD-CARD interaction in the zebrafish that will be useful to understand the molecular basis of NOD signaling in a broader perspective. Copyright © 2014 John Wiley & Sons, Ltd.
Journal of molecular recognition : JMR.J Mol Recognit.2014 May;27(5):260-75. doi: 10.1002/jmr.2357.
Nucleotide binding and oligomerization domain (NOD2) is a key component of innate immunity that is highly specific for muramyl dipeptide (MDP)-a peptidoglycan component of bacterial cell wall. MDP recognition by NOD2-leucine rich repeat (LRR) domain activates NF-κB signaling through a protein-prote
PMID 24700593

Japanese Journal

Theoretical interpretations of electronic and fluorescence spectra of new 2(1H)-pyridone derivatives in solution and solid state

Shigemitsu Yasuhiro,Hagimori Masayori,Mizuyama Naoko,Wang Bo-Cheng,Tominaga Yoshinori
Dyes and Pigments 99(3), 940-949, 2013-12
… The FMO pair interaction analysis of the spectra indicate that (1) intermolecular hydrogen bonds provoke bathochromic shifts (2) electrostatic interactions induce hypsochromic shifts (3) crystal packing effects induce hypsochromic shifts in total from the maxima in vacuo. …
NAID 120005341843

ab initio 分子軌道法による弱い分子間相互作用の解析

都築誠二
有機合成化学協会誌 70(8), 831-841, 2012-08-01
NAID 10030993291

Evaluation of Acidity Constants of Anthraquinone Derivatives in Methanol/Water Mixtures Using Real Quantum Descriptors

SANCHOOLI Mahmood,GHAFFARI MOGHADDAM Mansour
Journal of chemical engineering of Japan 45(4), 373-379, 2012-07-01
… Electrostatic potential energy descriptors of the isolated solutes were obtained using density functional theory. … The model proposed relatively higher contributions of dipoles (insolvent) and electrostatic potentials (in isolation) than the orbital energies, revealing the role of strong dipole–dipole interactions such as hydrogen bonds as well as halogen bonds in the proton dissociation process. …
NAID 10030928309