double quantum solid state nmr and molecular structure

... Agonist H2O Lowest energy NMR structure in H2O Lowest energy NMR structure in H2O Lowest energy NMR structure in Me2SO Lowest energy NMR structure in Me2SO Lowest energy NMR structure in Me2SO in ... between Ser79 N and Asn69a Od1 and Ser79 Oc and Asn69a Od1 This hydrogen bond is important for the overall I-Au–MBP stabilization, because Fig Structure and sequence alignments (A) Structure of ... for residues P5 and P8 (exposed) and P4, P6 and P9 (buried) according to the X-ray structure of the MBP(86–102) epitope complexed to MHC II Figure 9C,D illustrates the structure and sequence alignment...

Ngày tải lên: 07/03/2014, 16:20

... relativistic quantum chemistry using the electronic molecular Hamiltonian This is to determine the electronic structure of the molecule 1.3.1 Molecular Structure and Energy Studies on molecular structure ... categories: molecular mechanics and quantum mechanics 1.2 Molecular Mechanics (MM) Molecular mechanics is formulated based on the laws of classical (Newtonian) physics In many cases, large molecular ... 3.3 Results and Discussion 72 3.3.1 The ab initio Molecular Structure and Energies of Glycolaldehyde 72 3.3.2 Intramolecular Interaction 74 3.3.3 Calculated Harmonic Frequencies and Rotation...

Ngày tải lên: 14/09/2015, 13:07

... These reservoirs impose external forces and fluxes on the system and thus prevent it from reaching an equilibrium state They rather keep it in a nonequilibrium state, which is stationary, if the properties ... some critical value, and a new branch (2) of states is followed by the system This instability may lead to a change of the symmetry of the stable states Assume that the states on branch (2) have ... absorption determines a final stationary state In this state the coherent induced emission and reabsorption of bosons constitutes a long range order in space and (or) time The degree to which this...

Ngày tải lên: 17/03/2014, 14:58

... Hemoglobin and Myoglobin and Their Reactions with Ligands Elsevier, North-Holland Publishing, Amsterdam, the Netherlands Dickerson, R.E & Geis, I (1983) Hemoglobin: Structure, Function, Evolution and ... in the crystal structure of Pe metHbH2O [16] and as conrmed herein by solution 1H NMR of Pe metMbCN Proximal and distal residues are shown as rectangles and circles, respectively, and arrows connecting ... ligand to participate in H-bonding to the ligated cyanide The van der Waals surfaces for the Tyr32(B10) Og and the 10 tilted cyanide ligand are shown in Fig and establish that the Tyr Og and...

Ngày tải lên: 23/03/2014, 17:22

... three-dimensional structure of one tRNAspecies and to discuss the extent to which it explains and makesunderstandable various aspects of the chemistry and solution behavior of this and other tRNA ... interaction of Dand T¢;Cloops by augmenting stacking interaction Stabilizes T~C loop aStandard symbols used for referring to basesandto their atoms Rstands for a purineandYstands for a are pyrimidine ... three-stranded molecule consisting of one strand of poly(rA) and two strands of poly(rU) (165) pointed out that the second uracil residue could form H bonds with the amino group of adenine (N6) and...

Ngày tải lên: 13/03/2014, 19:38

... (standard) active site conformation The determined HGFA structures reveal three different conformational states of the active site region: a catalytically competent (standard) conformation, and ... ‘38-loop’, and the corresponding Perona and Craik [6] nomenclature, i.e ‘Loop-A’) and substrate subsites (S1–S4) The catalytic triad Asp102–His57–Ser195 is indicated (C) Conformational states of ... ‘open’ (standard conformation; PDB 1YC0) and ‘closed’ (nonstandard conformation; PDB 1YBW) HGFA forms are superimposed, with the two different 220-loop conformations shown in cyan and magenta,...

Ngày tải lên: 15/03/2014, 11:20

... barrier and the quantum mechanical tunneling effect 4.4 Quantum wells and bound states 4.5 Three-dimensional potential box or quantum well 4.6 Problems 40 40 43 47 50 59 60 The harmonic oscillator and ... reinvent quantum mechanics, but what the basic principles are concisely and how they are used in applications in atomic, molecular, and solid state physics For electronics, materials science, and ... spectra and atomic structure Condon and Shortley (1963); Herzberg (1944) On molecules and molecular- orbital theory Ballhausen and Gray (1964); Coulson (1961); Gray (1973); Pauling (1967) On lasers and...

Ngày tải lên: 17/03/2014, 14:41

... write to and read from (Cohen-Sygal and Wintner, 2006) Because it can remember relevant previous states, a “finite -state registered transducer” for template morphology can keep the root and pattern ... 22,313 states and 118,927 arcs The system handles verbs in all of the root classes discussed by Leslau (1941), including those with laryngeals and semivowels in different root positions and the ... Efficient integration of finite state transducers and feature structure descriptions Machine Translation, 18:213–235 Kenneth R Beesley and Lauri Karttunen 2003 Finite State Morphology CSLI Publications,...

Ngày tải lên: 17/03/2014, 22:20

Ngày tải lên: 19/03/2014, 16:48

... reactants and products Electron affinity depends on the energy differences between the LUMO (Lowest Unoccupied Molecular Orbital) state and the HOMO (Highest Unoccupied Molecular Orbital) state For ... only the molecular structure of the compound to predict a property of interest The user provides the program with the molecular structure either by direct entry in SMILES (Simplified Molecular ... of the initial state of the system and the state of interest For example, a light absorption spectrum reflects the differences in energy between the ground and excited electronic states of a given...

Ngày tải lên: 22/03/2014, 14:20

... separates The belts of BoNT ⁄ A and E are shown in magenta and blue SNAP-25 and VAMP are in yellow and grey QRATKM of BoNT ⁄ A and RIME of BoNT ⁄ E are in orange and green All of them occupy the ... ganglioside and protein receptor similar to A or B BoNT ⁄ E binds to GT1b and glycosylated SV2A and SV2B The transmembrane region in E is similar to A and B and is not helical in the structure ... analyze and understand the structure function relationships This review deals with the structure function relationship of each individual domain as well as the holotoxin 4468 S Swaminathan Crystal structures...

Ngày tải lên: 22/03/2014, 15:21

... present the 3D structure of the native CBH IB from T emersonii, the first structure of any protein from this source and the first structure of a native fungal CBH core (glycoprotein) Molecular cloning, ... 5¢- and 3¢-RACE PCRs by using the outer and inner RACE primers supplied by the manufacturer and the outer and inner gene-specific primers designed from the cel7 PCR products The Cel7 outer and ... CNP-lactate and methylumberiferyl (Fig 5B) Structure solution and refinement of CBH IB Molecular replacement was performed by using the CCP4 (1994) programs contained in the Automated package for Molecular...

Ngày tải lên: 23/03/2014, 13:20

... characteristics of EM2 and EM2OH in DMSO, TFE, H2O (pH 2.7 and 5.2) and DPC micelles (pH 3.5 and 5.2) Open and fold represent the conformations rS and n7 in parentheses indicate the reverse S- and numerical ... water (pHs 2.7 and 5.2), and DPC micelles (pHs 3.5 and 5.2) Fig S2 Stereoscopic molecular packing figures of EM2OH in the crystal structure, viewed from b-axis Table S1 Chemical shifts and coupling ... (pHs 2.7 and 5.2), and DPC micelles (pHs 3.5 and 5.2) Table S2 Interresidual ROE connectivities along the peptide backbones in TFE, water (pHs 2.7 and 5.2), and DPC micelles (pHs 3.5 and 5.2)...

Ngày tải lên: 30/03/2014, 20:20

... to standard 1D proton spectra a series of 2D spectra were obtained Double quantum- filtered phasesensitive COSY experiment was performed using the Varian standard program tndqcosy (Double- Quantum- filteredCOrrelation-SpectroscopY, ... by standard procedure [7] and monitored by GLC-MS of the partially methylated alditol acetates NMR spectroscopy Chemical shifts obtained by NMR spectroscopy were assigned using 2D homo- and heteronuclear ... gel-permeation chromatography H and 13C NMR spectra of the OPS were indicative of a highly complex structure (Fig 1) In the 13C NMR spectrum, the a-anomeric signals attributable to Rhap and Fucp3NAc residues...

Ngày tải lên: 31/03/2014, 09:20

... Neurovirulence and Neurosusceptibility: Clues to Understanding Flavivirus- and Dengue-Induced Encephalitis 219 Myriam Lucia Velandia and Jaime E Castellanos Chapter 12 Vaccines and Antiviral Drugs ... York and London 141-170 24 Viral Genomes – Molecular Structure, Diversity, Gene Expression Mechanisms and Host-Virus Interactions Friesen, P.D., and M.S Nissen (1990) Gene organization and transcription ... of TN-368 and Ld652Y, derived from ovarian tissues (Burand and Lu 1997, Lu and Burand 2001, Raina and Lupiani 2006) 1.1 Infection cycles and gene expression Only very limited data on the infection...

Ngày tải lên: 31/03/2014, 19:20

... other is the path through the antibonding molecular state Г± s is the expanding function due to the coupling between the bonding (antibonding) molecular state and metallic electrodes, which is given ... appears at the molecular states with the lower value of | q± s| For example, when j = 0.25π and jR = 0.5π, S↑ is enhanced strongly in the vicinity of the molecular states with q-↑ = -1.0, and S↓ can ... symmetrical Breit-Wigner peak centered at the bonding molecular state and an asymmetrical Fano line shape centered at the antibonding molecular state The degree of the asymmetry of the Fano-Like...

Ngày tải lên: 20/06/2014, 23:20

... and LiBiO3 are synthesized at 120-200°C and that the Bi5+ state is changed to a Bi3+ state over 400°C; similar unstability may occur for the Bi5+ state in NaBiO3 The standard 36 Advances in Solid- State ... all Bi 4f5/2 and Bi 4f7/2 peaks that are normalized at 100 No corresponds to Bi0, No to Bi3+, and No to Bi5+ Nos and are the intermediate states between numbers and 4, and these states have intermediate ... Bi-doped Glasses C2, and α-Al2O3 α-Al2O3 with a 6-fold coordinated state of corundum structure was used as a standard sample, and a peak exists at 15 ppm The peaks at 70 and –40 ppm (marked by...

Ngày tải lên: 21/06/2014, 10:20

... 9.5 mm and ~ 1.1 mm (1/e2 intensity level) in the horizontal and the vertical direction, respectively, and pumping beam size stays nearly 132 Advances in Solid- State Lasers: Development and Applications ... Quantum Electronics , Vol 28, pp 2619-2630 Rustad, G., & Stenersen, K (1996) Modeling of Laser-Pumped Tm and Ho Lasers Accounting for Upconversion and Ground -State Depletion IEEE Journal of Quantum ... compact, high average power (100 W and higher) and brightness Q-switched solidstate lasers capable of operating at high pulse repetition frequencies (PRF) of 10 kHz and higher are required for many...

Ngày tải lên: 21/06/2014, 10:20

... function (2 ports for p- and s-polarizations) (Hamamatsu K.K.) Filter bandwidth nm Range 0-20 km(max) Table 7-1 Lidar Specifications 162 Advances in Solid- State Lasers: Development and Applications ... (A) and (B), Mitutoyo Association for Science and Technology, and Kansai Research Foundation for technology promotion 10 Reference American National Standards Institute, “American national standard ... C J Grund and S P Sandberg, “Depolarization and Backscatter Lidar for Unattended Operation”, Advanced in Atmospheric Remote Sensing with Lidar, A Ansmann, R 166 Advances in Solid- State Lasers:...

Ngày tải lên: 21/06/2014, 10:20