Molecular dynamics simulations have been carried out on the cyclopentane molecule using a diagonal force field and the results compared with both experiment and a recent study which used the MM3 force field [W. Cui, F. Li, and N. L. Allinger, I. Am. Chem. Sac., 115,2943 (199311. The current simulati
β¦ LIBER β¦
Simulation of conformational dynamics with the MM3 force field: the pseudorotation of cyclopentane
β Scribed by Cui, Weili; Li, Fanbing; Allinger, Norman L.
- Book ID
- 120648435
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 901 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Application of a simple diagonal force f
β
Cornell, Wendy D.; Ha, Maria P.; Sun, Yax; Kollman, Peter A.
π
Article
π
1996
π
John Wiley and Sons
π
English
β 666 KB
Ion Solvation in Water from Molecular Dy
β
Yang, Zhong-Zhi; Li, Xin
π
Article
π
2005
π
American Chemical Society
π
English
β 61 KB
Molecular dynamics simulation of the pro
β
Brunne, R. M.; van Gunsteren, W. F.; Brueschweiler, R.; Ernst, R. R.
π
Article
π
1993
π
American Chemical Society
π
English
β 563 KB
Conformational analysis of jet-cooled tr
β
Mark Sulkes
π
Article
π
1995
π
John Wiley and Sons
π
English
β 773 KB
## Abstract MM3(94) has been used to predict the conformers of nitrogenβcontaining aromatic heterocycles with polar aliphatic sidechains. Computations were done for cases in which experimental gasβphase rotational constants have been determined and include histamine and analogs of tryptophan. The a
Toward QM/MM Simulation of Enzymatic Rea
β
Boulanger, Eliot; Thiel, Walter
π
Article
π
2014
π
American Chemical Society
π
English
β 429 KB
Lagrangian molecular dynamics using sele
β
Witold R. Rudnicki; Bogdan Lesyng; Stephen C. Harvey
π
Article
π
1994
π
Wiley (John Wiley & Sons)
π
English
β 725 KB