Single point selection

The free energy differences obtained from our constrained simulations refer to strictly specified states, defined by single points in the 14-dimensional dihedral space. Standard concepts of a molecular conformation include some region, or volume in that space, explored by thermal fluctuations around a transient equilibrium structure. To obtain the free energy differences between conformers of the unconstrained peptide, a correction for the thermodynamic state is needed. The volume of explored conformational space may be estimated from the covariance matrix of the coordinates of interest, = ((Ci [13, lOj. For each of the four selected conform-... 

Once you have calculated an ab initio or a semi-empirical wave function via a single point calculation, geometry optimization, molecular dynamics or vibrations, you can plot the electrostatic potential surrounding the molecule, the total electronic density, the spin density, one or more molecular orbitals /i, and the electron densities of individual orbitals You can examine orbital energies and select orbitals for plotting from an orbital energy level diagram. 

Figure 2 Genetic operators used to create a population of children chromosomes from a population of parent chromosomes, (a) Single-point mutation. A gene to he mutated is selected at random, and its value is modified, (b) One-point crossover. The crossover point is selected randomly, and the genes are exchanged between the two parents. Two children are created, each having genes from both parents.

The plastics properties catalogue includes single-point data, multi-point data, processing data, product description texts and customer service information. You can select plastic products for your specific application by using the query options. The main feature of the CAMPUS philosophy is comparable data. The properties are based on the international standards ISO 10350 for Single-Point data and ISO 11403-1, -2 for Multi-Point data. CAMPUS is available in English, German, Spanish, French and Japanese. 

Anfalt and Jagner [57] measured total fluoride ion concentration by means of a single-crystal fluoride selective electrode (Orion, model 94-09). Samples of seawater were adjusted to pH 6.6 with hydrochloric acid and were titrated with 0.01 M sodium fluoride with use of the semi-automatic titrator described by Jagner [28]. Equations for the graphical or computer treatment of the results are given. Calibration of the electrode for single-point potentiometric measurements at different seawater salinities is discussed. 

However, single-point correlations are of limited value for two reasons. The first relates to the choice of the specific parameters to be correlated. Although there are some procedures in the literature that could be used for selecting the most appropriate parameter [e.g., the quadrant analysis (16,17)], these are not easy to apply in practice and the choice is usually based on a best-result basis. Another reason is that two processes having the same value of the chosen characteristic parameter can be different in terms of their overall shape. Consequently, a quantitative IVIVC is much more informative if established using all available in vitro and in vivo raw data these are termed multiple-point or point-to-point correlations. 

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