Homotopy, conformational analysis

Conformational Analysis Homotopy Conformational Flexibility in 3D Structure Searching Conformational Sampling Conformational Search Linear Chains Conformational Search Medium-sized Molecules Conformational Search Proteins Simulated Annealing. 

Conformational Analysis Homotopy 1 542 Edtvds University, Budapest, Hungary... 

Saddle points, just like passes in a mountain area, provide the easiest way to pass from one valley to another. On the PES. saddle points therefore represent transition states providing the lowest energy barriers for conformational interconversions. The goal of conformational analysis (see Conformational Analysis 2 Conformational Analysis 3 and Conformational Anafysis Homotopy) is to find the set of interrelated energy minima and saddle points revealing the network of conformational interconversions (NCI). The NCI describes the dynamics of concerted atomic motion characteristic of the conformational behavior of a molecule. Of course, the interesting conformations are those of sufficiently low free energy to be populated at reasonable temperatures. 

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