For the first time, we derive the dispersion energy for a molecule which involves the anisotropic dipole interaction by virtue of the invariant eigen-operator method, which greatly simplifies the usual calculation if ...For the first time, we derive the dispersion energy for a molecule which involves the anisotropic dipole interaction by virtue of the invariant eigen-operator method, which greatly simplifies the usual calculation if one uses the Schroedinger equation.展开更多
Molecular dynamics(MD)simulations and anisotropic thermal diffusion dynamics(ATD)simulations were performed on the wild TrpR and its 75 residue mutant(mTrpR)to investigate TrpR longrange effects.The ATD result shows t...Molecular dynamics(MD)simulations and anisotropic thermal diffusion dynamics(ATD)simulations were performed on the wild TrpR and its 75 residue mutant(mTrpR)to investigate TrpR longrange effects.The ATD result shows that the mTrpR has higher fluctuation than the wild TrpR,and its helix chainⅡF has particular disorder.It is obvious that the 75 residue of wild TrpR and mTrpR affects the protein dynamics flexibilities by the long-range effects.The ATD and MD both confirm that the differences in the size of side-chain and three-dimensional structures of two different 75 residues in the wild TrpR and mTrpR will spread to the entire protein by way of the long-range effects.Long-range effect affects the protein side chain interaction,conformational changes,flexibilities and secondary structures.Further,the ATD result also shows that each 75 residue of the symmetric homodimer has the same effect,and the two 75 residues have a positive correlation in long-range regulating processes.The residues 48,50,71,79 in chainⅠof wild TrpR and residues 45,72,80 in chainⅡof mTrpR play important roles in long-range interaction processes.展开更多
基金The project supported by the President Foundation of the Chinese Academy of Sciences and National Natural Science Foundation of China under Grant No. 10475056.
文摘For the first time, we derive the dispersion energy for a molecule which involves the anisotropic dipole interaction by virtue of the invariant eigen-operator method, which greatly simplifies the usual calculation if one uses the Schroedinger equation.
基金supported by the Innovation project of Henan Agricultural University(No.30600982)PhD Start-up Foundation of Henan Agricultural University(30600780)2023 Instrument Operator Capability lmprovement Project(SYS2023T04)
文摘Molecular dynamics(MD)simulations and anisotropic thermal diffusion dynamics(ATD)simulations were performed on the wild TrpR and its 75 residue mutant(mTrpR)to investigate TrpR longrange effects.The ATD result shows that the mTrpR has higher fluctuation than the wild TrpR,and its helix chainⅡF has particular disorder.It is obvious that the 75 residue of wild TrpR and mTrpR affects the protein dynamics flexibilities by the long-range effects.The ATD and MD both confirm that the differences in the size of side-chain and three-dimensional structures of two different 75 residues in the wild TrpR and mTrpR will spread to the entire protein by way of the long-range effects.Long-range effect affects the protein side chain interaction,conformational changes,flexibilities and secondary structures.Further,the ATD result also shows that each 75 residue of the symmetric homodimer has the same effect,and the two 75 residues have a positive correlation in long-range regulating processes.The residues 48,50,71,79 in chainⅠof wild TrpR and residues 45,72,80 in chainⅡof mTrpR play important roles in long-range interaction processes.
