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Green synthesis of bioactive polysaccharide-capped gold nanoparticles for lymph node CT imaging
Uthaman, Saji,Kim, Hyeon Sik,Revuri, Vishnu,Min, Jung-Joon,Lee, Yong-kyu,Huh, Kang Moo,Park, In-Kyu Elsevier 2018 Carbohydrate polymers Vol.181 No.-
<P><B>Abstract</B></P> <P>The development of biologically targeted contrast agents for X-ray computed tomography (CT) imaging remains a major challenge. Here, we investigated a green chemistry-based synthesis of lymph node-targeted mannan-capped gold nanoparticles (M-GNPs) as a CT contrast agent. In this study, mannan was used as a reducing and stabilizing agent for gold nanoparticles (AuNPs). M-GNPs were readily internalized by antigen-presenting cells (APCs) through mannose receptors-mediated endocytosis. The M-GNPs, which had a spherical morphology, had an average diameter of 9.18±0.71nm and surface plasmon resonance (SPR) absorption spectra with maximal absorption at 522nm. The M-GNPs displayed a concentration-based X-ray attenuation property with a maximum Hounsfield unit (HU) value of 303.2±10.83. The local administration of M-GNPs led to significantly enhanced X-ray contrast for the imaging of popliteal lymph nodes. These findings demonstrated that M-GNPs can be used as biologically targeted contrast agents for CT imaging.</P> <P><B>Highlights</B></P> <P> <UL> <LI> M-GNPs as CT contrast agent for lymph node imaging. </LI> <LI> M-GNPs were spherical nanoparticles with an average diameter of 9.18±0.71nm. </LI> <LI> M-GNPs exhibited mannose receptor mediated endocytosis in antigen presenting cells. </LI> <LI> Local administration of M-GNPs led to significantly enhanced X-ray imaging of popliteal lymph nodes. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
안부영 ( Bu Young Ahn ),이종숙 ( Jong Suk Lee ),조금원 ( Kum Won Cho ) 한국실천공학교육학회 2011 실천공학교육논문지 Vol.3 No.2
Computational chemistry is one of the chemistry fields that deals with the theoretical chemistry problem using computer calculations and can be described as the chemistry lab moved on computer space. In line with recent enhancement of processing capability of computers, utilization of high performance computer cannot be overemphasized in the field of computational chemistry in performing complex calculation of huge molecular structure and simulation. While they have to use commands and consoles for high performance computer to execute complex calculation of huge molecular structure and simulation, most of students in natural science and engineering, who are not experts in computer technically, are likely to be unaware of UNIX. Under the circumstances, web-based educational support system for computational chemistry is needed to enable them to practice computational chemistry, even not knowing UNIX command. In this study, e-Chem, one of such educational support systems, is developed by using Liferay portal platform, which is a Java open source more oriented to standard and outstanding in its content management and collaboration function than other web portals. By using this system, even students who are not familiar with computer, are expected to take part in lab classes and save time learning Unix command and also enhance the learning efficiency by using familiar interface.
전인호 ( Inho Jeon ),온누리 ( Noori On ),권예진 ( Yejin Kwon ),서정현 ( Jerry H. Seo ),이종숙 ( Jongsuk R. Lee ) 한국인터넷정보학회 2020 인터넷정보학회논문지 Vol.21 No.5
This paper introduces an online experiment environment based on a computational science platform that can be used for various purposes ranging from basic education to quantum chemistry and professional quantum chemistry research. The simulation environment was constructed using a simulation workbench and simulation workflow, which are execution environment services of Science App provided by the computational science platform. We developed an environment in which learners can learn independently without an instructor by selecting experiment topics that can be used in various areas of chemistry, and offering the learning materials of the topics in a form of e-learning content that includes theory and simulation exercises. To verify the superiority of the proposed system, it was compared with WebMO, a state-of-the-art web-based quantum chemistry simulation service.
김남석 ( Nam Seok Kim ),윤성호 ( Sung Ho Yoon ),박규순 ( Gyo Soon Park ) 한국공업화학회 2012 공업화학전망 Vol.15 No.3
분자의 성질을 이해는 방법으로서의 계산화학은 최근 눈부신 발전을 거듭하여 학계 및 산업계 전반에서 범용적으로 쓰이고 있다. 본 글에서는 대표적인 계산화학적 접근법이 ab initio 및 semi-empirical 방법을 대하여 소개하고 더불어 이러한 이론들을 이용한 아민계 이산화탄소 흡수제에 관한 계산화학적 이해에 대하여 기술하였다.
Structure elucidation of small organic molecules by contemporary computational chemistry methods
Chung Sub Kim,Joonseok Oh,Tae Hyun Lee 대한약학회 2020 Archives of Pharmacal Research Vol.43 No.11
Small molecules derived from natural sourcessuch as plants, fungi, bacteria, or synthetic materials haveserved as promising drug candidates for a long time. Unambiguousdetermination of chemical structures of these natural/synthetic molecules is a prerequisite for their developmentinto new drugs. Despite the significant developmentof modern analytical tools it is still challenging to accomplishfull structural assignment. In the last decades, computationalchemistry methods using quantum mechanics andmolecular mechanics theories followed by sophisticatedstatistical approaches have been rapidly developed. Such insilico platforms have widely and successfully been used tocharacterize and revise the structures of natural/syntheticproducts. In this review, we summarize contemporary computationalapproaches coupled with statistical methods forstructure elucidation of small organic molecules. Amongthese approaches available, we opted for several relevantcase studies in which the stereochemistry/structures ofnatural products were elucidated using these combinatorialmethods.
Adsorption of carbon monoxide on the Si(111)-7×7 surface
Elsevier 2017 APPLIED SURFACE SCIENCE - Vol.405 No.-
<P><B>Abstract</B></P> <P>The adsorption of CO and surface chemistry of Si are well-understood topics in surface science. However, research into the adsorption of CO on the Si(111)-7×7 surface is deficient. In this study, the adsorption of CO on Si(111)-7×7 is investigated via high-level density functional theory calculations using cluster model. Two adsorption configurations are found to be kinetically and thermodynamically viable: on-top on rest-atoms and back-bond insertion on adatoms, both binding to the surface via C atom. Structural, electronic, and spectroscopic properties of the adsorbates indicate a σ-donating/π-accepting nature of the COSi bonds in both configurations. The domination of σ-donation in the on-top configuration results in a net positive charge on the on-top adsorbate, and the opposite situation yields a net negative charge on the back-bond insertion adsorbates. Our study provides a detailed understanding of the previous experimental observations of fundamental surface chemical phenomena, suggesting possible applications of Si surface functionalization using CO.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Detailed chemistry of CO with the Si(111)-7×7 surface is computationally studied. </LI> <LI> On-top on rest-atoms and back-bond insertion on adatoms are suggested geometries. </LI> <LI> The two structures exhibit no activation barrier for adsorption and significant stability. </LI> <LI> Geometrical and spectroscopic properties of CO adsorbates are predicted. </LI> <LI> Direction of the interfacial charge transfer depends on the bonding configuration. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
Kim, Soo-Kyung,Goddard, William A,Yi, Kyu Yang,Lee, Byung Ho,Lim, Chae Jo,Trzaskowski, Bartosz Wiley-VCH 2014 CHEMMEDCHEM Vol.9 No.8
<P>Human Urotensin-II (U-II) is the most potent mammalian vasoconstrictor known.1 Thus, a U-II antagonist would be of therapeutic value in a number of cardiovascular disorders.2 Here, we describe our work on the prediction of the structure of the human U-II receptor (hUT2 R) using GEnSeMBLE (GPCR Ensemble of Structures in Membrane BiLayer Environment) complete sampling Monte Carlo method. With the validation of our predicted structures, we designed a series of new potential antagonists predicted to bind more strongly than known ligands. Next, we carried out R-group screening to suggest a new ligand predicted to bind with 7?kcal?mol(-1) better energy than 1-{2-[4-(2-bromobenzyl)-4-hydroxypiperidin-1-yl]ethyl}-3-(thieno[3,2-b]pyridin-7-yl)urea, the designed antagonist predicted to have the highest affinity for the receptor. Some of these predictions were tested experimentally, validating the computational results. Using the pharmacophore generated from the predicted structure for hUT2 R bound to ACT-058362, we carried out virtual screening based on this binding site. The most potent hit compounds identified contained 2-(phenoxymethyl)-1,3,4-thiadiazole core, with the best derivative exhibiting an IC50 value of 0.581?μM against hUT2 R when tested in?vitro. Our efforts identified a new scaffold as a potential new lead structure for the development of novel hUT2 R antagonists, and the computational methods used could find more general applicability to other GPCRs.</P>