A thermodynamic integration dual-transform method was firstly applied to calculating the relative hydration free energies of 99m TcO-N 2S 2 complexes. The relationship between the brain uptakes(B.U.) of ...A thermodynamic integration dual-transform method was firstly applied to calculating the relative hydration free energies of 99m TcO-N 2S 2 complexes. The relationship between the brain uptakes(B.U.) of 99m TcO-N 2S 2 complexes with different substituted functional groups and their relative hydration free energies was investigated. The simulation results show that the experiment brain uptake(B.U.) data are strongly influenced by the relative hydration free energies of 99m TcO-N 2S 2 complexes, thus the simulations can provide the useful information for the medicine design of 99m Tc brain imaging agents.展开更多
基金Supported by the NationalNaturalScience Foundation of China( No.30 170 2 30 ,10 174 0 0 5 and2 0 0 710 0 5 ) and BeijingNatural Science Foundation( No.5 0 32 0 0 2)
文摘A thermodynamic integration dual-transform method was firstly applied to calculating the relative hydration free energies of 99m TcO-N 2S 2 complexes. The relationship between the brain uptakes(B.U.) of 99m TcO-N 2S 2 complexes with different substituted functional groups and their relative hydration free energies was investigated. The simulation results show that the experiment brain uptake(B.U.) data are strongly influenced by the relative hydration free energies of 99m TcO-N 2S 2 complexes, thus the simulations can provide the useful information for the medicine design of 99m Tc brain imaging agents.
