Molecular dynamics was used to study the hydration of superoxide (0 2). The Helmholtz free energy of hydration of 0, was estimated by the thermodynamic integration method. The diffusion of 0, and the water structure around 0 2 were also studied. Two water models were used in the calculations and the
First and Second Hydration Shell of Ni2+Studied by Molecular Dynamics Simulations
β Scribed by Andrei V. Egorov; Andrei V. Komolkin; Alexander P. Lyubartsev; Aatto Laaksonen
- Publisher
- Springer
- Year
- 2006
- Tongue
- English
- Weight
- 372 KB
- Volume
- 115
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## 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
To investigate the backbone dynamics of roteins I5N longitudinal and transverse relaxation experiments combined with (lH, r5N] NOE measurements together with molecular dynamics simulations were carried out using ribonuclease TI and the complex of ribonuclease TI with 2'GMP as a model protein. The in