Calculated binding parameters for the complexes of RAL with LTR32 and LTR34.
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The free energy ΔGMMPBSA from two trajectories for each system (LTR34-1, 2 and LTR32-1, 2) and averaged over 500 frames from each trajectory. Energies and standard deviations are given in kcal/mol. Eele: Coulombic energy; Evdw: van der Waals energy; EMM: total molecular mechanics energy (Eele+Evdw); GPB: polar solvation free energy based on Poisson-Boltzmann; GSASA: Non-polar solvations free energy based on SASA; TΔS: the entropy contribution to the binding calculated by the QH; ΔG: the total free energy.
创建时间：
2015-12-02
