Conformational Analysis of Functional Polypeptides.

An immunologic approach to the conformational equilibria of polypeptides.

Antibodies reactive with distinct regions of the staphylococcal nuclease molecule were prepared both by immunization with polypeptide fragments of nuclease and by immunization with intact nuclease followed by fractionation of the antiserum on immuno-absorbent columns bearing the corresponding fragments. Comparisons of the interactions of these antibody preparations with nuclease, by quantitativ...

Conformational distributions of unfolded polypeptides from novel NMR techniques.

How the information content of an unfolded polypeptide sequence directs a protein towards a well-formed three-dimensional structure during protein folding remains one of the fundamental questions in structural biology. Unfolded proteins have recently attracted further interest due to their surprising prevalence in the cellular milieu, where they fulfill not only central regulatory functions, bu...

Some computational problems in the conformational analysis of polypeptides and proteins.

New optimization method for conformational energy calculations on polypeptides: Conformational space annealing

A new optimization method is presented to search for the global minimum-energy conformations of polypeptides. The method combines essential aspects of the build-up procedure and the genetic algorithm, and it introduces the important concept of ‘‘conformational space annealing.’’ Instead of considering a single conformation, attention is focused on a population of conformations while new conform...

Conformational Analysis of Thioether Musks Using Density Functional Theory

A conformational analysis of nine macrocyclic thioether musks has been carried out using molecular mechanics (MMFF), density functional theory (DFT) using both B3LYP and M06 functionals, as well as Hartree-Fock and post-Hartree-Fock (MP2) ab initio methods. 6-Thia-, 10-thia- and 4-methyl-5-thia-14-tetradecananolide, 4-thia-, 7-thia-, 11-thia- and 12-thia-15-pentadecanolide and 6-thia- and 12-th...