scholarly journals Two-Dimensional NMR Lineshape Analysis

2016 ◽  
Author(s):  
Christopher Andrew Waudby ◽  
Andres Ramos ◽  
Lisa D Cabrita ◽  
John Christodoulou
Keyword(s):  
Software Tool ◽  
Two Dimensional ◽  
Theoretical Frameworks ◽  
Biomolecular Systems ◽  
One Dimensional ◽  
Lineshape Analysis ◽  
Peak Overlap ◽  
Protein Ligand Interactions ◽  
Kinetic Information ◽  
Ligand Interactions

NMR titration experiments are a rich source of structural, mechanistic, thermodynamic and kinetic information on biomolecular interactions, which can be extracted through the quantitative analysis of resonance lineshapes. However, applications of such analyses are frequently limited by peak overlap inherent to complex biomolecular systems. Moreover, systematic errors may arise due to the analysis of two-dimensional data using theoretical frameworks developed for one-dimensional experiments. Here we introduce a more accurate and convenient method for the analysis of such data, based on the direct quantum mechanical simulation and fitting of entire two-dimensional experiments, which we implement in a new software tool, TITAN (TITration ANalysis). We expect the approach, which we demonstrate for a variety of protein-protein and protein-ligand interactions, to be particularly useful in providing information on multi-step or multi-component interactions.

A one-dimensional self-gravitating stellar gas

1966 ◽  
Vol 25 ◽  
pp. 46-48 ◽  
Author(s):  
M. Lecar
Keyword(s):  
Gravitational Field ◽  
Phase Space ◽  
Motion Picture ◽  
Space Distribution ◽  
Two Dimensional ◽  
One Dimensional ◽  
Phase Space Distribution ◽  
Dimensional Phase Space ◽  
The Mean

“Dynamical mixing”, i.e. relaxation of a stellar phase space distribution through interaction with the mean gravitational field, is numerically investigated for a one-dimensional self-gravitating stellar gas. Qualitative results are presented in the form of a motion picture of the flow of phase points (representing homogeneous slabs of stars) in two-dimensional phase space.

State-of-the-Art of Modeling Surface Water Impoundments

1982 ◽  
Vol 14 (1-2) ◽  
pp. 241-261 ◽  
Author(s):  
P A Krenkel ◽  
R H French
Keyword(s):  
Water Quality ◽  
Surface Water ◽  
State Of The Art ◽  
Rate Coefficients ◽  
Two Dimensional ◽  
One Dimensional ◽  
Integral Energy ◽  
Range Of Values ◽  
Dimensional Integral ◽  
Water Impoundment

The state-of-the-art of surface water impoundment modeling is examined from the viewpoints of both hydrodynamics and water quality. In the area of hydrodynamics current one dimensional integral energy and two dimensional models are discussed. In the area of water quality, the formulations used for various parameters are presented with a range of values for the associated rate coefficients.

The formation of gas hydrates under shock wave impact on the bubble media (two-dimensional case)

2010 ◽  
Vol 7 ◽  
pp. 90-97
Author(s):  
M.N. Galimzianov ◽  
I.A. Chiglintsev ◽  
U.O. Agisheva ◽  
V.A. Buzina
Keyword(s):  
Shock Wave ◽  
Gas Hydrates ◽  
Hydrate Formation ◽  
Dimensional Case ◽  
Two Dimensional ◽  
Wave Impact ◽  
Bubble Liquid ◽  
One Dimensional ◽  
Bubble Media ◽  
Main Factors

Formation of gas hydrates under shock wave impact on bubble media (two-dimensional case) The dynamics of plane one-dimensional shock waves applied to the available experimental data for the water–freon media is studied on the base of the theoretical model of the bubble liquid improved with taking into account possible hydrate formation. The scheme of accounting of the bubble crushing in a shock wave that is one of the main factors in the hydrate formation intensification with increasing shock wave amplitude is proposed.

Modifications of the Godunov method for computing disturbance propagation in an elastic body

2016 ◽  
Vol 11 (1) ◽  
pp. 119-126 ◽  
Author(s):  
A.A. Aganin ◽  
N.A. Khismatullina
Keyword(s):  
Elastic Body ◽  
Godunov Method ◽  
Two Dimensional ◽  
Dimensional Problem ◽  
Order Accuracy ◽  
One Dimensional ◽  
Disturbance Propagation ◽  
Linear Waves ◽  
Longitudinal And Shear Waves ◽  
Contact Discontinuities

Numerical investigation of efficiency of UNO- and TVD-modifications of the Godunov method of the second order accuracy for computation of linear waves in an elastic body in comparison with the classical Godunov method is carried out. To this end, one-dimensional cylindrical Riemann problems are considered. It is shown that the both modifications are considerably more accurate in describing radially converging as well as diverging longitudinal and shear waves and contact discontinuities both in one- and two-dimensional problem statements. At that the UNO-modification is more preferable than the TVD-modification because exact implementation of the TVD property in the TVD-modification is reached at the expense of “cutting” solution extrema.

Investigation of two-dimensional nonstationary processes of outflow a gas-saturated liquid from axisymmetric vessels

2012 ◽  
Vol 9 (1) ◽  
pp. 47-52
Author(s):  
R.Kh. Bolotnova ◽  
V.A. Buzina
Keyword(s):  
Comparative Analysis ◽  
Numerical Model ◽  
Liquid Mixture ◽  
Phase Model ◽  
Test Problems ◽  
Two Dimensional ◽  
Nonstationary Processes ◽  
Saturated Liquid ◽  
Two Phase ◽  
One Dimensional

The two-dimensional and two-phase model of the gas-liquid mixture is constructed. The validity of numerical model realization is justified by using a comparative analysis of test problems solution with one-dimensional calculations. The regularities of gas-saturated liquid outflow from axisymmetric vessels for different geometries are established.

19F-NMR in Target-based Drug Discovery

2019 ◽  
Vol 26 (26) ◽  
pp. 4964-4983 ◽  
Author(s):  
CongBao Kang
Keyword(s):  
Drug Discovery ◽  
Conformational Changes ◽  
Protein Structures ◽  
19F Nmr ◽  
Binding Affinities ◽  
Protein Ligand Interactions ◽  
Compound Libraries ◽  
Ligand Interactions ◽  
Reference Ligand ◽  
Hit Identification

Solution NMR spectroscopy plays important roles in understanding protein structures, dynamics and protein-protein/ligand interactions. In a target-based drug discovery project, NMR can serve an important function in hit identification and lead optimization. Fluorine is a valuable probe for evaluating protein conformational changes and protein-ligand interactions. Accumulated studies demonstrate that 19F-NMR can play important roles in fragment- based drug discovery (FBDD) and probing protein-ligand interactions. This review summarizes the application of 19F-NMR in understanding protein-ligand interactions and drug discovery. Several examples are included to show the roles of 19F-NMR in confirming identified hits/leads in the drug discovery process. In addition to identifying hits from fluorinecontaining compound libraries, 19F-NMR will play an important role in drug discovery by providing a fast and robust way in novel hit identification. This technique can be used for ranking compounds with different binding affinities and is particularly useful for screening competitive compounds when a reference ligand is available.

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