التفاصيل البيبلوغرافية
| العنوان: |
Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water. |
| المؤلفون: |
Köhler, Mateus Henrique1 mateus.kohler@ufrgs.br, Barbosa, Rafael C.1, da Silva, Leandro B.2, Barbosa, Marcia C.1 |
| المصدر: |
Physica A. Feb2017, Vol. 468, p733-739. 7p. |
| مصطلحات موضوعية: |
*PROTEIN structure, *WATER of hydration, *MOLECULAR dynamics, *HYDROGEN bonding, *DIFFUSION coefficients |
| مستخلص: |
Molecular dynamics simulations were performed to study the water structure and dynamics in the hydration shell of the globular TS-Kappa protein. The results show that for a wide range of temperatures the diffusion coefficient of water near the protein surface is lower than in bulk. A crossover in the diffusion behavior of hydration water is observed at different temperatures for hydrophilic and hydrophobic vicinities. We have found a correlation between the crossover in the hydrophilic case and the protein dynamical transition. An explanation in terms of the competition between water–water water–protein H-bond formation is provided based on H-bond network analysis. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
Academic Search Index |