Abstract
Energetically most favored conformations of individual amino acids can be used as building blocks, using a recently proposed system for logical numbering of atomic nuclei, to enhance the ab initio quantum chemical geometry optimizations of oligopepides. The structures of amino acid residues previously optimized at the RHF/3-21G and the RHF/6-31G(d) levels of theory were used for input generation and the structures of Ac-Asn-Pro-Gly-Gln-NH2 and Ac-Val-Pro-D-Ala-His-NH2, in their experimentally proposed type I and type II β-turn conformations, respectively, were optimized by using the B3LYP and the B3PW91 density functionals on the 6-31G(d) basis set. Input generation, by extracting the internal coordinates of residues from their previously optimized structures, resulted in quicker convergence of optimization showing no significant influence of the basis set on which the pre-optimization was carried out. However, efficiency of the two density functional theory methods differed.
| Original language | English |
|---|---|
| Pages (from-to) | 355-359 |
| Number of pages | 5 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 666-667 |
| DOIs | |
| State | Published - Dec 29 2003 |
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All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics
Cite this
The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of β-turns of peptides. / Borics, Attila; Chass, Gregory A.; Csizmadia, Imre G.; Murphy, Richard F.; Lovas, Sándor.
In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 355-359.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of β-turns of peptides
AU - Borics, Attila
AU - Chass, Gregory A.
AU - Csizmadia, Imre G.
AU - Murphy, Richard F.
AU - Lovas, Sándor
PY - 2003/12/29
Y1 - 2003/12/29
N2 - Energetically most favored conformations of individual amino acids can be used as building blocks, using a recently proposed system for logical numbering of atomic nuclei, to enhance the ab initio quantum chemical geometry optimizations of oligopepides. The structures of amino acid residues previously optimized at the RHF/3-21G and the RHF/6-31G(d) levels of theory were used for input generation and the structures of Ac-Asn-Pro-Gly-Gln-NH2 and Ac-Val-Pro-D-Ala-His-NH2, in their experimentally proposed type I and type II β-turn conformations, respectively, were optimized by using the B3LYP and the B3PW91 density functionals on the 6-31G(d) basis set. Input generation, by extracting the internal coordinates of residues from their previously optimized structures, resulted in quicker convergence of optimization showing no significant influence of the basis set on which the pre-optimization was carried out. However, efficiency of the two density functional theory methods differed.
AB - Energetically most favored conformations of individual amino acids can be used as building blocks, using a recently proposed system for logical numbering of atomic nuclei, to enhance the ab initio quantum chemical geometry optimizations of oligopepides. The structures of amino acid residues previously optimized at the RHF/3-21G and the RHF/6-31G(d) levels of theory were used for input generation and the structures of Ac-Asn-Pro-Gly-Gln-NH2 and Ac-Val-Pro-D-Ala-His-NH2, in their experimentally proposed type I and type II β-turn conformations, respectively, were optimized by using the B3LYP and the B3PW91 density functionals on the 6-31G(d) basis set. Input generation, by extracting the internal coordinates of residues from their previously optimized structures, resulted in quicker convergence of optimization showing no significant influence of the basis set on which the pre-optimization was carried out. However, efficiency of the two density functional theory methods differed.
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UR - http://www.scopus.com/inward/citedby.url?scp=1642533610&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2003.08.046
DO - 10.1016/j.theochem.2003.08.046
M3 - Article
VL - 666-667
SP - 355
EP - 359
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
ER -