Name
Title | ||
|---|---|---|
Peptide models XVI. The identification of selected HCO - L - SER - NH2 conformers via a systematic grid search using ab initio potential energy surfaces |
Abstract | ||
|---|---|---|
Multidimensional conformational analysis (MDCA) predicted the existence of nine stable backbone conformations (alpha(L), alpha(D), beta(L), gamma(L), gamma(D), delta(L), delta(D), epsilon(L), and epsilon(D)) on the 2D-Ramachandran map, E = E(phi, psi), for a single amino acid diamide (HCONH-CHR-CONH2). The potential energy hypersurfaces (E = E[phi, psi, chi(1), chi(2)]) of For-L-Ser-NH2 associated with the alpha(L)-, beta(L)-, gamma(L)-, delta(L)-, and epsilon(L)-type stable backbone orientations are investigated in this article. An appropriate number of side-chain rotamers is associated with each of the backbone conformers. In the case of serine, where R = -CH2OH, the two sidechain torsional angles (chi(1), chi(2)) should lead to 3*3 = 9 different sidechain orientations according to MDCA. For certain backbone structures, some of the sidechain conformations were nonexistent. (C) 1996 by John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1996 | 10.1002/(SICI)1096-987X(199605)17:7<821::AID-JCC6>3.0.CO;2-U | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
potential energy surface | Hyperparameter optimization,Conformational isomerism,Computational chemistry,Peptide,Chemistry,Potential energy,Ab initio | Journal |
Volume | Issue | ISSN |
17 | 7 | 0192-8651 |
Citations | PageRank | References |
2 | 2.32 | 0 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| András Perczel | 1 | 39 | 16.63 |
| Ödön Farkas | 2 | 45 | 11.36 |
| Imre G. Csizmadia | 3 | 24 | 10.22 |