Name
Title | ||
|---|---|---|
Van der Waals effects between hydrogen and first-row atoms in molecular mechanics (MM3/MM4). |
Abstract | ||
|---|---|---|
The van der Waals energy functions used in molecular mechanics have long been known to be reasonably good. However, much recent work suggests that the situation is more complicated than has been earlier assumed. In the present work, various nb initio studies have been carried out, and have been compared with results from experiment and current molecular mechanics data (MM3/MM4) to provide a basis for improving the way molecular mechanics deals with these quantities. (C) 2000 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
2000 | 10.1002/1096-987X(20001115)21:14<1229::AID-JCC2>3.3.CO;2-0 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
van der Waals interactions,molecular mechanics,ab initio,alcohols,ethers | Molecular mechanics,Van der Waals radius,Van der Waals strain,Force field (chemistry),Computational chemistry,Atom,Chemistry,van der Waals force,Ab initio,Van der Waals surface | Journal |
Volume | Issue | ISSN |
21.0 | 14 | 0192-8651 |
Citations | PageRank | References |
6 | 0.74 | 7 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Norman L. Allinger | 1 | 212 | 36.95 |
| Kathleen A. Durkin | 2 | 28 | 2.92 |