Molecular orbital calculations on the conformation of amino acid residues of proteins.

摘要: Publisher Summary This chapter provides an overview of the quantum–mechanical work done in conformation amino acid residues proteins with double objective comparing results those previous empirical computations and constantly rapidly increasing amount experimental data. The most extensive applications have been field their constituents, which exhibit significant conformational problems biochemistry. properties polypeptides may be classified into three categories corresponding broadly to successive stages development refinement, include—(1) hard sphere approximation, (2) partitioned potential energy (3) computations. best procedure, allows determination individual molecular orbitals, is self-consistent method. In great majority theoretical studies—whether or quantum–mechanical—on polypeptides, proteins, constituents peptide bond has considered as planar trans; however, new developments a number directions increased interest taking consideration possible nonplanarity bonds.