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Journal of Molecular Structure: THEOCHEM

Volumn 619, Issue 1-3, 2002, Pages 143-194

How reliable could economic Hartree-Fock computations be in studying large, folded peptides? A comparative HF and DFT case study on N- and C-protected aspartic acid

(8) Koo, Joseph C P a Lam, Janice S W a Salpietro, Salvatore J a Chass, Gregory A a,b Enriz, R D c Torday, Ladislaus L d Varro, Andras d Papp, Julius Gy d,e

a UNIVERSITY OF TORONTO (Canada)

b Velocet R and D (Canada)

c UNIVERSIDAD NACIONAL DE SAN LUIS (Argentina)

d UNIVERSITY OF SZEGED (Hungary)

e UNIVERSITY OF SZEGED (Hungary)

Author keywords

Aspartic acid residue; Density functional theory conformations; External hydrogen bonding; Helical structure; Internal hydrogen bonding; L; L Helical structure

Indexed keywords

ASPARTIC ACID; LIGAND; PEPTIDE;

ARTICLE; BINDING SITE; CALCULATION; CONFORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROGEN BOND; LIGAND BINDING; MOLECULAR INTERACTION; MOLECULAR STABILITY; PROTEIN FOLDING; RELIABILITY; SURFACE PROPERTY; THEORY;

EID: 0037049315 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(02)00579-1 Document Type: Article

Times cited : (9)

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