Toward a computed structure database: Methodology for effective molecular orbital computations

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 61-67

  Chass, Gregory A ^a,b  

^a Global Inst Compl Molec Mat Sci   (Canada)

^b CEA SACLAY   (France)

Author keywords

B3LYP 6 31G(d,p); Modecular dynamics; Molecular mechanics

Indexed keywords

ACETYLPHENYLALANINAMIDE; BENZENE; CARBON; PHENOL; PHENYL GROUP; UNCLASSIFIED DRUG;

CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFERENCE PAPER; DATA BASE; MODEL; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; THEORY;

EID: 1642451906     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.014     Document Type: Conference Paper

References (4)

1. Chass G.A., Sahai M.A., Law J.M.S., Lovas S., Farkas O., Perczel A., Rivail J.-L., Csizmadia I.G. Toward a computed peptide structure database: the role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database. Int. J. Quantum Chem. 90:(2):2002;933.
2. Sahai M.A., Lovas S., Chass G.A., Varro A., Papp J.G. A modular numbering system of selected oligopeptides for molecular computations. J. Mol. Struct. (THEOCHEM). 2004;. in press.
3. 2 ions derived from deprotonated dipeptides - a synergy between experiment and theory. J. Phys. Chem. A. 106:2002;9695.
4. Chass G.A., Lovas S., Murphy R.F., Csizmadia I.G. The role of enhanced aromatic π-electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanine. Eur. Phys. J. D. 20:2002;481.