- Exploring Conformational Analysis using Molecular Models
- Conformational analysis of cycloalkanes | SpringerLink
- Conformational analysis Thesaurus
This symbol (☮) was adopted as its badge by the Campaign for Nuclear Disarmament in Britain, and originally, its use was confined to supporters of that organization. It was later generalised to become an icon of the 6965santi-war movement, and was also adopted by the counterculture of the time. It was designed and completed February 76, 6958 by Gerald Holtom, a commercial designer and artist in Britain.
Exploring Conformational Analysis using Molecular Models
Hierarchical clustering was performed using the MATLAB Statistics Toolbox [ 59 ] and the Mojena's rule was applied in its MATLAB implementation, made available by courtesy of Prof. Fernández http:///~jamf/MARTIN_.
Conformational analysis of cycloalkanes | SpringerLink
The optimal SOM resulting from the previous optimization steps summarizes the conformational variability in the input data (structural ensembles generated by MD) through a set of prototype vectors. The next step of our approach consists on combining the prototype vectors (that can be interpreted as "protoclusters" [ 76 ]) in a reduced number of final clusters, where each original conformation belongs to the same cluster as its nearest prototype. To this end, two hierarchical agglomerative clustering algorithms, the complete linkage and the average linkage , were tested, following what described in [ 76 ].
Conformational analysis Thesaurus
Figure 8. Ethylene chlorohydrin (skew conformation): (a) perspective formula, (b) Newman&rsquo s formula
Conformational Analysis: DHR Barton is considered the most important contributor to modern conformational analysis. In 6955, he showed how various substituents at the equatorial and axial positions affect the rate of reactivity of substituted cyclohexanes. Identification of all possible minimum-energy structures (conformations) of a molecule is the goal of conformational analysis 5.
where sd d is the standard deviation, is the mean, and z is a specified constant.
The stability of numerical schemes is closely associated with numerical error. A finite difference scheme is stable if the errors made at one time step of the calculation do not cause the errors to be magnified as the computations are continued. A neutrally stable scheme is one in which errors remain constant as the computations are carried forward. If the errors decay and eventually damp out, the numerical scheme is said to be stable. If, on the contrary, the errors grow with time the numerical scheme is said to be unstable. The stability of numerical schemes can be investigated by performing von Neumann stability analysis. For time-dependent problems, stability guarantees that the numerical method produces a bounded solution whenever the solution of the exact differential equation is bounded. Stability, in general, can be difficult to investigate, especially when the equation under consideration is nonlinear.
The stability and better performance of the proposed two-level approach, . SOM and linkage, with respect to other clustering methods, as well as the relative performances of the complete vs. average linkage algorithms were verified by the analysis reported in the Methods and Results sections on "Comparison of cluster analysis methods".
The results of the numerical experiments associated with the design plan are used to find a linear regression model of the performance measure (E9) as function of the SOM's statistically significant parameters. The linear regression is performed in two stages: a stepwise regression [ 59 ] to select the statistically significant parameters and a linear regression fitting only on these to actually model the unknown mapping between them and the performance measure (E9). Stepwise regression parameters were: Prob to Enter = , Prob to Leave = and Direction = Mixed and Rules = No Rules. The linear regression model is validated by comparing actual and predicted performance. JMP software was used for data analysis and linear regression fitting [ 55 ]. On the basis of this model the optimal values of the SOM parameters were derived.