Name
Title | ||
|---|---|---|
Ab initio calculations on peptide-derived oxazoles and thiazoles: Improved molecular mechanics parameters for the AMBER* force field. |
Abstract | ||
|---|---|---|
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. |
Year | DOI | Venue |
|---|---|---|
1999 | 10.1023/A:1008044108821 | Journal of computer-aided molecular design |
Keywords | Field | DocType |
ionophores,oxazole,peptides,thiazole,torsion parameters | Molecular mechanics,Force field (physics),Ab initio quantum chemistry methods,Torsion (mechanics),Computational chemistry,Peptide,Chemistry,Thiazole,Oxazole,Hydrogen bond | Journal |
Volume | Issue | ISSN |
13 | 2 | 0920-654X |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Christopher D. J. Boden | 1 | 0 | 0.34 |
| Gerald Pattenden | 2 | 0 | 0.68 |