This article considers the treatment of long-range interactions in molecular dynamics simulations. We investigate the effects of using different cutoff distances, constant versus distancedependent dielectric, and different smoothing methods. In contrast to findings of earlier studies, we find that i
A Molecular Dynamics Simulation Study of (OH-) Schottky Defects in Hydroxyapatite.
β Scribed by Dirk Zahn; Oliver Hochrein
- Publisher
- John Wiley and Sons
- Year
- 2005
- Weight
- 8 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The immunoglobulin binding protein, segment B1 of protein G, has been studied experimentally as a paradigm for protein folding. This protein consists of 56 residues, includes both beta sheet and alpha helix and contains neither disulfide bonds nor proline residues. We report an all-atom molecular dy
Nanosecond molecular dynamics simulations in a fully solvated phospholipid bilayer have been performed on single transmembrane β£-helices from three putative ion channel proteins encoded by viruses: NB (from influenza B), CM2 (from influenza C), and Vpu (from HIV-1). β£-Helix stability is maintained w
## Abstract **Full Paper:** We have studied the equilibrium swelling of an idealized model network based on a realistic epoxyβresin in contact with water using the molecular dynamics simulation method. We use a novel method to measure the water chemical potential inside the network as function of w