## Abstract Mixtures of Trifluoroethanol (TFE) and water with different proportions are studied using molecular dynamics simulations. The radial and spatial distribution functions, as well as the size distribution of TFE clusters are obtained from the trajectories. The variation of radial and spati
A molecular dynamics study of associations in solution. an NPT simulation of the urea dimer in water
β Scribed by Pierluigi Cristinziano; Francesco Lelj; Pietro Amodeo; Vincenzo Barone
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 376 KB
- Volume
- 140
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
We apply molecular dynamics (MD) simulations to the study of the association of nonpolar spheres of effective radii between 1.6 and 6.1 A dissolved in water. The constrained MD method is used to calculate the potential of mean force (PMF) of the interaction between spheres. The depth of the potentia
## Abstract The conformation of cyclolinopeptide A [cβ(ProβProβPheβPheβLeuβIleβIleβLeuβVal)], a naturally occurring peptide with remarkable cytoprotective activity, has been investigated by means of molecular dynamics simulations in various molecular environments. Structural and dynamical propertie
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