Ab initio calculations on peptide-derived oxazoles and thiazoles: improved molecular mechanics parameters for the AMBER force field.
Ab initio calculations at the RHF/6-31G* and MP2/6-31G*//RHF/6-31G* levels of theory are performed for 2-methyl-4-carboxamido-oxazoles and -thiazoles, including rotational profiles for the ring-carboxamide bond, which showed the expected conjugation and hydrogen bonding effects. On the basis of these data, newly optimised stretch, bend and torsional parameters for the AMBER* force field are derived, along with CHELPG-fitted partial atomic charges.
Boden
C D
CD
Department of Chemistry, Nottingham University, U.K.
Pattenden
G
G
D008958:Models, Molecular; D010080:Oxazoles / Q000737:chemistry*; D010456:Peptides, Cyclic / Q000737:chemistry*; D011487:Protein Conformation; D012984:Software; D013816:Thermodynamics; D013844:Thiazoles / Q000737:chemistry*
D010080:Oxazoles; D010456:Peptides, Cyclic; D013844:Thiazoles