New computational algorithms and molecular structure studies

New computational algorithms and molecular structure studies

... NEW COMPUTATIONAL ALGORITHMS AND MOLECULAR STRUCTURE STUDIES FAN YANPING (B Sc., Shandong University, China) A THESIS SUBMITTED FOR THE DEGREE ... is to determine the electronic structure of the molecule 1.3.1 Molecular Structure and Energy Studies on molecular structure are very basic, yet very important in computational chemistry Molecules' ... Purpose and ac...

Ngày tải lên : 14/09/2015, 13:07

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Báo cáo khoa học: NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and its antagonist Structural implications for the MHC II (I-Au)–peptide complex from docking calculations ppt

... various systems comprised 3899 and 4516 SPC molecules for the agonist and the antagonist in water, respectively, and 817 and 927 Me2SO molecules for the agonist and the antagonist, respectively, corresponding ... the binding and afﬁnity for I-Au because of occupation of the P1 pocket Recent thermodynamic and kinetic studies of the binding of TCRs...

Ngày tải lên : 07/03/2014, 16:20

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Báo cáo khoa học: Binding of berberine to human telomeric quadruplex – spectroscopic, calorimetric and molecular modeling studies pot

... S1 Temperature dependence of DG (h), DH (D) and TDS (s) for binding of berberine to the human telomeric quadruplex Fig S2 The natural logarithm of the ratio of the binding constant at a given ... thermodynamic and structural details of the quadruplex berberine interaction Results Equilibrium binding studies by UV-visible spectroscopy To gain insight into th...

Ngày tải lên : 16/03/2014, 06:20

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Báo cáo y học: "The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies" pptx

... Department of Medical Research of Mackay Memorial Hospital HYL, WT, and YH are professors from National Taiwan University, National Taipei University of Technology, and Taipei Medical University, respectively ... this article as: Lu et al.: The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening,...

Ngày tải lên : 10/08/2014, 05:21

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Báo cáo y học: " The posttraumatic stress disorder project in Brazil: neuropsychological, structural and molecular neuroimaging studies in victims of urban violence" pptx

... study and will be supervising data analysis and interpretation of data ALTL and APJ participated in the structural neuroimaging planning of the project RAB and MCS designed the molecular imaging ... clarify the role of structural and functional brain abnormalities in the pathophysiology of PTSD Molecular imaging of dopamine transporter in PTSD P...

Ngày tải lên : 11/08/2014, 17:20

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Báo cáo khoa học: Structure–cytotoxicity relationships in bovine seminal ribonuclease: new insights from heat and chemical denaturation studies on variants ppt

... Spadaccini R, Crescenzi O, D’Ursi AM, D’Alessio G, Tancredi T & Picone D (2003) The swapping of terminal arms in ribonucleases: comparison of the solution structure of monomeric bovine seminal and ... protein concentrations, in the range 0.1–25 lm According to Rumfeldt et al [15], the variation in the curve shape from sigmoidal to biphasic observed when the protein concentration...

Ngày tải lên : 22/03/2014, 17:20

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TRANSFER RNA: MOLECULAR STRUCTURE, SEQUENCE,AND PROPERTIES

... University on 01/24/07 For personal use only Aminoacyl-tRNA Transferases Aminoacyl-tRNA transferases are a group of enzymes that catalyze the transfer of an amino acid from aa-tRNAto specific acceptor ... tRNAmeansthat we are now in a position to ask intelligent questions about the molecular dynamicsof this biological function, Transfer RNA involved in a large numberof biological proces...

Ngày tải lên : 13/03/2014, 19:38

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Báo cáo khoa học: Hepatocyte growth factor activator (HGFA): molecular structure and interactions with HGFA inhibitor-1 (HAI-1) doc

... C inhibitor directly and potently inhibits activated hepatocyte growth factor activator J Thromb Haemost 5, 1477–1485 Suzuki K (2010) Hepatocyte growth factor activator (HGFA) : its regulation ... Conformational lability in serine protease active sites: structures of hepatocyte growth factor activator (HGFA) alone and with the inhibitory domain from HGFA inhi...

Ngày tải lên : 15/03/2014, 11:20

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Báo cáo khóa học: C-, 15N- and 31P-NMR studies of oxidized and reduced low molecular mass thioredoxin reductase and some mutant proteins docx

... 13C and 15N-NMR signals of FAD bound to wild-type TrxR and mutant proteins in the oxidized and reduced states Chemical shifts of wild-type TrxR (in p.p.m.) Dd (p.p.m.) Atom Oxidized Reduced Oxidized ... reconstituted thioredoxin reductase (TrxR), and of the native mutant protein E159Y in the oxidized and reduced states For comparison the chemical shifts...

Ngày tải lên : 16/03/2014, 16:20

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Báo cáo khoa học: Kinetic studies and molecular modelling attribute a crucial role in the speciﬁcity and stereoselectivity of penicillin acylase to the pair ArgA145-ArgB263 pdf

... O atoms of the main chain CO groups of LeuB387 and TrpB240, Od1 atom of AsnB241, and Oc atom of SerB386 and is expected to stabilize the positive charge of ArgB263 All of these views remain arguable, ... substrates The data for the PA catalysed hydrolysis of PhAc-Asp and PhAc-Glu [13] and our data for PhAc-pAB, PhAc-mAB and PhAcoAB (Table 2) imply that the...

Ngày tải lên : 16/03/2014, 16:20

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PREDICTION OF CHEMICAL REACTIVITY PARAMETERS AND PHYSICAL PROPERTIES OF ORGANIC COMPOUNDS FROM MOLECULAR STRUCTURE USING SPARC pptx

... estimate physical properties and chemical reactivity parameters of organic compounds strictly from molecular structure SPARC uses computational algorithms based on fundamental chemical structure ... chemical and physical properties to Program Offices (e.g., Office of Water, Office of Solid Waste and Emergency Response, Office of Prevention, Pestic...

Ngày tải lên : 22/03/2014, 14:20

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Báo cáo khoa học: Three-dimensional structure of a thermostable native cellobiohydrolase, CBH IB, and molecular characterization of the cel7 gene from the ﬁlamentous fungus, Talaromyces emersonii ppt

... was 0.7 and overall G-factor, a measure of the normality of the structure, was 0.0 Fig SDS/PAGE and activity analysis of recombinant cellobiohydrolase (A) SDS/ PAGE [10% (w/v) gel] analysis of ... (1985) Isolation and characterization of the endoglucanases of Talaromyces emersonii Biochem J 225, 365–374 29 McHale, A & Coughlan, M (1988) Puriﬁcation of beta...

Ngày tải lên : 23/03/2014, 13:20

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Báo cáo khoa học: H NMR study of the molecular structure and magnetic properties of the active site for the cyanomet complex of O2-avid hemoglobin from the trematode Paramphistomum epiclitum pdf

... CbHs CdHs CeHs CfH NH CaH CbH CdHs CeHs NH CaH CbH CdH NH CaH CbH CdHs CeHs CfH NH CaH CbH CbHÂ CdHs CeHs OH NH CaH CbH3 NH CaH CbH CcH3 NH CaH CbH CbHÂ CcH CdH3 CdH3Â NH CaH CbH3 NH CaH CbH ... NH CaH CbH CbHÂ NdH NH CaH CbH CcH3 NH CaH CbH CcH3 CcH3Â NH CaH CbH CbH CdHs CfH NH CaH CaHÂ NH CbH CbHÂ CdHs CeHs CfH NH CaH CbH CdHs CeHs CfH NH CaH CbHs CcH CeH3 CaH CbH CcHs CcHÂ CdH3 3.25 ... po...

Ngày tải lên : 23/03/2014, 17:22

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