𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular mechanics (MM4) force field development for phosphine and its alkyl derivatives

✍ Scribed by Patricia Metthe Todebush; Guyan Liang; J. Phillip Bowen


Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
117 KB
Volume
14
Category
Article
ISSN
0899-0042

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Molecular mechanics force-field developm
✍ K. N. Kirschner; A. H. Lewin; J. P. Bowen πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 279 KB

## Abstract Understanding the conformational flexibility of amino acid zwitterions (ZWs) and their associated conformational energies is crucial for predicting their interactions in biological systems. Gas‐phase __ab initio__ calculations of ZWs are intractable. Molecular mechanics (MM), on the oth

Ab initio calculations and molecular mec
✍ Liang, Guyan; Chen, Xiannong; Dustman, J. A.; Lewin, Anita H.; Bowen, J. Phillip πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 266 KB πŸ‘ 2 views

The geometries and vibrational frequencies of 11 training molecules containing the ammonium ion moiety were calculated at the MP2r6-31qG U level of theory. Various torsional energy profiles were also calculated using this basis set. From those ab initio calculations, a molecular mechanics Ε½ . MM3 fo

A molecular mechanics force field for rh
✍ Lamprecht, Delanie; Lamprecht, Gert J. πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 280 KB πŸ‘ 2 views

The main purpose of the development of an Rh(I) Carbonyl Phosphine force field was to predict the molecular structure of Rh(I) complexes as well as to compute possible intermediates or transition states during the oxidative addition of CH 3 I to these complexes.

Design and application of a molecular me
✍ L. Carballeira; A. J. Pereiras; M. A. Rios πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 698 KB

We describe a force field extending Boyd and Kesner's molecule mechanics treatment of alkyl chlorides, fluorides and bromides to alkyl iodides: accordingly, as well as parameters for the potential energy of bond stretching and bending and €or interactions between nonbonded atoms, the field includes