[PDF] Top 20 Molecular Modelling Applied to NMR Structure Determination
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Molecular Modelling Applied to NMR Structure Determination
... Three–Dimensional Structure of Proteins Deter- mined by Molecular Dynamics with Interproton Distance Restraints: Application to Crambin. Crys- tallographic R Factor ReÞnement by[r] ... See full document
77
Protein Labeling Strategies for Improving the Efficiency of Structure Determination by NMR
... usually applied only for a few microseconds as rf ...an NMR signal can be ...the NMR frequency spectrum is then obtained by a Fourier transformation (Figure ... See full document
57
Conformational studies of the domains and subunits of the high affinity IgE receptor by NMR and molecular modelling
... The CD spectra were recorded on a Jasco J720 spectrometer at room temperature. Peptide samples were weighed out using a Sartorius balance (+ /-1 ug) and solvent added to give a peptide concentration o f 0.2 mg/ml. pH ... See full document
363
Structure Determination of Membrane Proteins Reconstituted in Biological-Like Membrane Mimetics via Oriented-Sample NMR.
... be applied in order to determine the oligomerization states and immersion depth of the proteins within the bilayer, as well as for long-range distance measurements ... See full document
130
Structures of biomolecular complexes by combination of NMR and cryoEM methods
... available, NMR has largely contributed to achieve molecular details through determination of the solution structures of viral protein components followed by flexible fitting of these atomic models ... See full document
17
Structural variation, dynamics, and catalytic application of palladium(II) complexes of di-N-heterocyclic carbene-amine ligands
... X-ray structure determination, aiding interpretation of the NMR ...The molecular structure of complex 12 is shown in figure 2 and select data are given in table ...C NMR data of ... See full document
13
Molecular Modelling and Structure analysis of S-ribosyl homocysteinase from Aeromonas hydrophila
... 3D structure of proteins is necessary to analyse the binding mode of its specific substrate as well as ...3D structure of S- ribosyl homocysteinase in Aeromonas hydrophila available with the Protein Data ... See full document
6
Investigation of Basis set Effects on the NMR Chemical Shielding tensors data on (10, 10) SWCNTs Calixarene complexes
... for determination Ab initio NMR parameters such as Gauge-Including atomic orbitals (GIAO), Individual gauge for localized orbitals (IGLO), and Localized orbitals local origin (LORG) and Continuous set of ... See full document
10
NMR and molecular modelling studies on the interaction of fluconazole with β-cyclodextrin
... Structure determination is of particular importance for supramolecular host-guest complexes, which are the basis of most cyclodextrin applications in medicine, catalysis, separation and sensor technology ... See full document
9
High resolution nmr applied to lipid analysis and lipid based drug design
... lead structure and developing a chemical program for finding analogue molecules exhibiting the desired biological ...the molecular processes involved in the underlying ...the molecular target ... See full document
347
Titanocene / cyclodextrin supramolecular systems: a theoretical approach
... quantitative structure – cytotoxic activity relationships (QSARs) [36,37], which could drive molecular changes in this tita- nocene class in order to obtain new compounds with higher biological ... See full document
11
Molecular Modelling of the Complex Polysaccharide Heparan Sulphate
... also known as Kaposi sarcoma FGF) (Ishihara, 1994). Like FGF1 it is composed of 12 anti- parallel β-strands, each of which is H - bonded to β - strands adjacent to the primary sequence. This forms a barrel ... See full document
386
A Novel Molecular Descriptor Derived from Weighted Line Graph
... novel molecular descriptor has been derived from the weighted line graph of the molecular structure and applied in correlating the physicochemical properties of alkane isomers with these ... See full document
13
Assessment of the authenticity of fruit spirits by gas chromatography and stable isotope ratio analyses
... NMR tubes were prepared as follows: 2.3 ml of distillate were placed into a pre-weighed bottle and weighed nearest to 0.1 mg; 1.3 ml of the internal standard (tetramethylurea with known value of D/H) was then ... See full document
8
Modelling protein assemblies combining bioinformatics and NMR
... Using Chemical Shift Mapping Data for Docking (HADDOCK). • All the residues significantly affected by[r] ... See full document
23
Studying Metal-Organic Frameworks via Solid-State NMR: Gas Dynamics, Structure Determination, and Phase Transition
... I gratefully acknowledge the faculty and staff in the Department of Chemistry at Western University. I would like to thank Dr. Mathew Willans for his great help with the NMR spectrometer, and Dr. Paul Boyle for ... See full document
380
Isolation and structure elutidation of coumarin derivate from fruit seeds of Clausena excavata
... Isolated compound have the following characteristics: the measurement of UV (MeOH) λ max (log ε ): 322.37 nm which indicates a group dienon conjugate (coumarin skeleton); IR (KBr) υ max: 3157.86 (OH), 1679.69 (C = O), ... See full document
5
Modelling abrasive machining techniques using molecular dynamics
... The model of having atoms positioned and assigned velocities as above implies that additional potential energy between atoms has been artificially applied to the system. This is not the case in real solids, where ... See full document
7
The Dalton quantum chemistry program system
... user of the program to study, for example, molec- ular structure, energetics, reactivity, spectroscopic parameters, linear, and nonlinear optical processes. Small systems may be accurately benchmarked us- ing full ... See full document
16
Studies on tautomeric stability, equilibrium and resonance of Derivatives Uracil: A DFT Study
... We have performed density functional theory (DFT) calculations to optimize the structural models of tautomers of 4,12b-Dihydro-3-thioxo-1H,7H-chromeno[4 / ,3 / :4,5]pyrano[2,3-d]pyrimidine-1(2H)-one systems has been ... See full document
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