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unanswered thermodynamic integration

  • d301108007@tmu.edu.tw
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2 years 7 months ago #9110 by d301108007@tmu.edu.tw
thermodynamic integration was created by d301108007@tmu.edu.tw
Dear all,
In thermodynamic-integration for calculating binding energy between ligand-protein, is there any standard parameter for then having final results comparable to the experiment result? (maybe like the total time for a single calculation must be processed, the lambdas, etc?) Really appreciate your answer and time.
Thank you very much.

Best regards,

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