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Is it the global minimum which counts

The goal of conformational analysis is to find those conformations of the molecule which are observed under experimental conditions. At temperatures close to 300 K the lowest-enei conformations prevail in the sample, Le. first of all those corresponding the global minimum of the potential energy V. [Pg.293]

For large molecules, there is a possibility that, due to the synthesis conditions, the molecule is trapped in a local minimum kinetic minimum), different from the global minimum of the free energy thermodynamic minimum). Fig. 7.6. [Pg.293]

For the same reason that the diamonds (kinetic minimum) in your safe do not change spontaneously into graphite (thermodynamic minimum), a molecule imprisoned in the kinetic minimum may rest there for a very long time (when compared with experimental time). Nobody knows whether the native conformation of [Pg.293]

Christian Anfinsen obtained the Nobel Prize in 1972 for his work on ribonuclease. especially concerning the connection between the amino acid sequence and the biologically active conformation . He made an important contribution showing that after de-naturation (a large change of conformation) some proteins fold back spontaneously to their native conformation. [Pg.294]

Global molecular mechanics is, in my opinion, one of the most important challenges in chemistry. Students need to look for an important research subject. This is such a subject.  [Pg.294]


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