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Electron correlation is sometimes divided into dynamical and non-dynamical (static) correlation. Dynamical correlation is the correlation of the movement of electrons and is described under electron correlation dynamics [3] and also with the configuration interaction (CI) method. Static correlation is important for molecules where the ground ...
In structural biology, resolution can be broken down into 4 groups: (1) sub-atomic, when information about the electron density is obtained and quantum effects can be studied, (2) atomic, individual atoms are visible and an accurate three-dimensional model can be constructed, (3) helical, secondary structure, such as alpha helices and beta sheets; RNA helices (in ribosomes), (4) domain, no ...
The EM Data Bank or Electron Microscopy Data Bank (EMDB) collects 3D EM maps and associated experimental data determined using electron microscopy of biological specimens. It was established in 2002 at the MSD/PDBe group of the European Bioinformatics Institute (EBI) , where the European site of the EMDataBank.org consortium is located. [ 2 ]
In aqueous solutions, redox potential is a measure of the tendency of the solution to either gain or lose electrons in a reaction. A solution with a higher (more positive) reduction potential than some other molecule will have a tendency to gain electrons from this molecule (i.e. to be reduced by oxidizing this other molecule) and a solution with a lower (more negative) reduction potential ...
In structural biology, as well as in virtually all sciences that produce three-dimensional data, the Fourier shell correlation (FSC) measures the normalised cross-correlation coefficient between two 3-dimensional volumes over corresponding shells in Fourier space (i.e., as a function of spatial frequency [1]).
calculation of () Radial distribution function for the Lennard-Jones model fluid at =, =.. In statistical mechanics, the radial distribution function, (or pair correlation function) () in a system of particles (atoms, molecules, colloids, etc.), describes how density varies as a function of distance from a reference particle.
The parent cyclobutadiene (R = H) readily dimerizes but the R = tert-butyl derivative is robust. [1]Steric effects arise from the spatial arrangement of atoms. When atoms come close together there is generally a rise in the energy of the molecule.
Correlation functions are typically measured with scattering experiments. For example, x-ray scattering experiments directly measure electron-electron equal-time correlations. [7] From knowledge of elemental structure factors, one can also measure elemental pair correlation functions. See Radial distribution function for further information.