Name
Title | ||
|---|---|---|
COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems |
Abstract | ||
|---|---|---|
Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved. |
Year | DOI | Venue |
|---|---|---|
1991 | 10.1007/BF00125666 | Journal of Computer-Aided Molecular Design |
Keywords | Field | DocType |
COSMIC,Non-bonded potential,Morse curve,Hückel calculation,Force field | Molecular mechanics,Force field (physics),Van der Waals radius,Force field (chemistry),Van der Waals strain,Computational chemistry,Chemistry,van der Waals force,Molecular dynamics,Van der Waals surface | Journal |
Volume | Issue | ISSN |
5 | 5 | 0920-654X |
Citations | PageRank | References |
4 | 0.73 | 3 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| S. David Morley | 1 | 28 | 2.15 |
| Raymond J. Abraham | 2 | 15 | 5.50 |
| Ian S Haworth | 3 | 15 | 4.69 |
| David E. Jackson | 4 | 4 | 1.41 |
| Martin R. Saunders | 5 | 9 | 2.47 |
| Jeremy G. Vinter | 6 | 30 | 2.40 |