A molecular dynamics study to investigate the cavity control of Prefoldin based bio nano actuator is presented in this paper. Prefoldin is a molecular chaperone with a jellyfish-like structure containing six long coil...A molecular dynamics study to investigate the cavity control of Prefoldin based bio nano actuator is presented in this paper. Prefoldin is a molecular chaperone with a jellyfish-like structure containing six long coiled-coil tentacles and a large central cavity. We took the temperature and p H of the medium into account,and analyzed the conformational flexibility of the Prefoldin nano actuator in details. Results show that the prefoldin is a very flexible protein, the conformational state of which appears to depend on the temperature and p H values of the medium. In fact, combining these two control parameters, a suitable environment is provided to capture nano cargoes with specific dimensions. These properties of Prefoldin actuator can be used for drug delivery in the body.展开更多
Heat conduction in single-walled carbon nanotubes （SWCNTs） has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes （MWCNTs）. The thermal conductivities of ...Heat conduction in single-walled carbon nanotubes （SWCNTs） has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes （MWCNTs）. The thermal conductivities of the double-walled carbon nanotubes （DWCNTs） with two different temperature control methods are studied by using molecular dynamics （MD） simulations. One case is that the heat baths （HBs） are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the inter- wall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently. This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.展开更多
文摘A molecular dynamics study to investigate the cavity control of Prefoldin based bio nano actuator is presented in this paper. Prefoldin is a molecular chaperone with a jellyfish-like structure containing six long coiled-coil tentacles and a large central cavity. We took the temperature and p H of the medium into account,and analyzed the conformational flexibility of the Prefoldin nano actuator in details. Results show that the prefoldin is a very flexible protein, the conformational state of which appears to depend on the temperature and p H values of the medium. In fact, combining these two control parameters, a suitable environment is provided to capture nano cargoes with specific dimensions. These properties of Prefoldin actuator can be used for drug delivery in the body.
基金supported by the National Natural Science Foundation of China(Grant Nos.51322603,51136001,and 51356001)the Program for New Century Excellent Talents in University,Science Fund for Creative Research Groups of China(Grant No.51321002)the Initiative Scientific Research Program of Tsinghua University,China
文摘Heat conduction in single-walled carbon nanotubes （SWCNTs） has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes （MWCNTs）. The thermal conductivities of the double-walled carbon nanotubes （DWCNTs） with two different temperature control methods are studied by using molecular dynamics （MD） simulations. One case is that the heat baths （HBs） are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the inter- wall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently. This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.
