Ab initio and molecular mechanics conformational analysis of neutral l-proline (CROSBI ID 77501)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Ramek, Michael ; Kelterer A.M ; Nikolić, Sonja
engleski
Ab initio and molecular mechanics conformational analysis of neutral l-proline
The energetically low-lying parts of the potential energy surface of L-proline were investigated by ab initio (RHF/6-311++G**)calculations. The results are discussed with respect to the parametrization of the MM3 force field and in comparison with those obtained earlier for glycine and alpha-alanine, on the one hand, and for N-acetyl-L-proline amide, on the other hand.
Mm3 force-field; Amino-acids; Abinitio calculations; Alpha-alanine; Basis-sets; Glycine; Parameters; Peptides; Polypeptides; Conformers
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Podaci o izdanju
65 (6)
1997.
1033-1045-x
objavljeno
0020-7608
10.1002/(SICI)1097-461X(1997)65:6<1033::AID-QUA2>3.0.CO ; 2-W