The deformable stochastic boundary method developed previously for &eating simple hquids without periodic bounky conditions., is extended to the ST:! model of water. The method is illustrated by a molecular dynamics simulation of a sphere containing 98 water molecules. Comparison with the results of
Molecular dynamics simulations of tips2 water restricted by a spherical hydrophobic boundary
โ Scribed by Alan C. Belch; M. Berkowitz
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 558 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
The structure in a rater cluster restricted by a hydrophobic wallwas studied as a function of the distance from the wa E%&nificant orientational preference was observed near the surface. This preference is very r&nJJs.r to that present in Liquid tvater near planar hydrophobrc surfaces of kxfiite extend
๐ SIMILAR VOLUMES
## Abstract Molecular dynamics (MD) simulations of human adult hemoglobin (HbA) were carried out for 45 ns in water with all degrees of freedom including bond stretching and without any artificial constraints. To perform such largeโscale simulations, one of the authors (M.S.) accelerated his own so