๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Introduction of the shell model of ionic polarizability into molecular dynamics calculations

โœ Scribed by G. Jacucci; I.R. McDonald; K. Singer


Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
215 KB
Volume
50
Category
Article
ISSN
0375-9601

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Refinement of the primary hydration shel
โœ Mehdi Bagheri Hamaneh; Matthias Buck ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 720 KB

## Abstract A realistic representation of water molecules is important in molecular dynamics simulation of proteins. However, the standard method of solvating biomolecules, that is, immersing them in a box of water with periodic boundary conditions, is computationally expensive. The primary hydrati

Molecular dynamics simulation of supercr
โœ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 214 KB

The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures